[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate

C99H112O50 — CID 160748458

IUPAC[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
SMILESC.C.C.C.CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3c(O)cccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](Oc2c(C)c(O)c3c(c2O)C(=O)C=CC3=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC2=CC(=O)c3ccccc3C2=O)OC[C@H]1OC(C)=O.COC1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H26O14.C25H26O13.C24H24O13.C21H20O10.4CH4/c1-9-19(32)17-14(30)6-7-15(31)18(17)20(33)21(9)39-25-24(37-13(5)29)23(36-12(4)28)22(35-11(3)27)16(38-25)8-34-10(2)26;1-11(26)33-10-17-20(34-12(2)27)23(35-13(3)28)24(36-14(4)29)25(37-17)38-22-19(31)16-9-7-6-8-15(16)18(30)21(22)32-5;1-10(25)32-9-18-21(33-11(2)26)22(34-12(3)27)23(35-13(4)28)24(37-18)36-17-8-16(30)19-14(20(17)31)6-5-7-15(19)29;1-10(22)28-17-9-27-21(20(30-12(3)24)19(17)29-11(2)23)31-16-8-15(25)13-6-4-5-7-14(13)18(16)26;;;;/h6-7,16,22-25,32-33H,8H2,1-5H3;6-9,17,20,23-25H,10H2,1-5H3;5-8,18,21-24,29H,9H2,1-4H3;4-8,17,19-21H,9H2,1-3H3;4*1H4/t16-,22-,23?,24-,25+;17-,20-,23+,24-,25+;18-,21-,22+,23-,24-;17-,19+,20-,21+;;;;/m1111..../s1
InChIKeyUHZNJSTZHQWLMS-HZOMSXQRSA-N
MW2101.93 g/mol
LogP6.24
Rot. Bonds27

About [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 160748458) has the molecular formula C99H112O50 and a molecular weight of 2101.93 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
PubChem CID160748458
Molecular FormulaC99H112O50
Molecular Weight2101.93 g/mol
Exact Mass2100.62
IUPAC Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
SMILESC.C.C.C.CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3c(O)cccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](Oc2c(C)c(O)c3c(c2O)C(=O)C=CC3=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC2=CC(=O)c3ccccc3C2=O)OC[C@H]1OC(C)=O.COC1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H26O14.C25H26O13.C24H24O13.C21H20O10.4CH4/c1-9-19(32)17-14(30)6-7-15(31)18(17)20(33)21(9)39-25-24(37-13(5)29)23(36-12(4)28)22(35-11(3)27)16(38-25)8-34-10(2)26;1-11(26)33-10-17-20(34-12(2)27)23(35-13(3)28)24(36-14(4)29)25(37-17)38-22-19(31)16-9-7-6-8-15(16)18(30)21(22)32-5;1-10(25)32-9-18-21(33-11(2)26)22(34-12(3)27)23(35-13(4)28)24(37-18)36-17-8-16(30)19-14(20(17)31)6-5-7-15(19)29;1-10(22)28-17-9-27-21(20(30-12(3)24)19(17)29-11(2)23)31-16-8-15(25)13-6-4-5-7-14(13)18(16)26;;;;/h6-7,16,22-25,32-33H,8H2,1-5H3;6-9,17,20,23-25H,10H2,1-5H3;5-8,18,21-24,29H,9H2,1-4H3;4-8,17,19-21H,9H2,1-3H3;4*1H4/t16-,22-,23?,24-,25+;17-,20-,23+,24-,25+;18-,21-,22+,23-,24-;17-,19+,20-,21+;;;;/m1111..../s1
InChIKeyUHZNJSTZHQWLMS-HZOMSXQRSA-N
XLogP6.24
TPSA674.82 Ų
H-Bond Donors3
H-Bond Acceptors50
Rotatable Bonds27
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002101.93
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 124898975
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 51667228
[3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 4300597
[3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 162998731
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 163069182
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10962895
[(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate
CID 72707757

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (CID 160748458) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate is C.C.C.C.CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3c(O)cccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](Oc2c(C)c(O)c3c(c2O)C(=O)C=CC3=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC2=CC(=O)c3ccccc3C2=O)OC[C@H]1OC(C)=O.COC1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is UHZNJSTZHQWLMS-HZOMSXQRSA-N. The full InChI is InChI=1S/C25H26O14.C25H26O13.C24H24O13.C21H20O10.4CH4/c1-9-19(32)17-14(30)6-7-15(31)18(17)20(33)21(9)39-25-24(37-13(5)29)23(36-12(4)28)22(35-11(3)27)16(38-25)8-34-10(2)26;1-11(26)33-10-17-20(34-12(2)27)23(35-13(3)28)24(36-14(4)29)25(37-17)38-22-19(31)16-9-7-6-8-15(16)18(30)21(22)32-5;1-10(25)32-9-18-21(33-11(2)26)22(34-12(3)27)23(35-13(4)28)24(37-18)36-17-8-16(30)19-14(20(17)31)6-5-7-15(19)29;1-10(22)28-17-9-27-21(20(30-12(3)24)19(17)29-11(2)23)31-16-8-15(25)13-6-4-5-7-14(13)18(16)26;;;;/h6-7,16,22-25,32-33H,8H2,1-5H3;6-9,17,20,23-25H,10H2,1-5H3;5-8,18,21-24,29H,9H2,1-4H3;4-8,17,19-21H,9H2,1-3H3;4*1H4/t16-,22-,23?,24-,25+;17-,20-,23+,24-,25+;18-,21-,22+,23-,24-;17-,19+,20-,21+;;;;/m1111..../s1.
What are the key properties of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 2101.93 g/mol, XLogP of 6.24, 27 rotatable bonds, 3 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate;methane;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,4-dihydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-methoxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 160748458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).