[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate

C24H24O13 — CID 124898975

IUPAC[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=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
InChIInChI=1S/C24H24O13/c1-10(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/h5-8,18,21-24,29H,9H2,1-4H3/t18-,21-,22+,23-,24-/m0/s1
InChIKeyNDLVJKROXRAOQG-OLCDPMAZSA-N
MW520.44 g/mol
LogP0.75
Rot. Bonds7

About [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 124898975) has the molecular formula C24H24O13 and a molecular weight of 520.44 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
PubChem CID124898975
Molecular FormulaC24H24O13
Molecular Weight520.44 g/mol
Exact Mass520.12
IUPAC Name[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=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
InChIInChI=1S/C24H24O13/c1-10(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/h5-8,18,21-24,29H,9H2,1-4H3/t18-,21-,22+,23-,24-/m0/s1
InChIKeyNDLVJKROXRAOQG-OLCDPMAZSA-N
XLogP0.75
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate
CID 24833799
[(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
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14370111

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (CID 124898975) is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate is 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.
What is the InChIKey of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is NDLVJKROXRAOQG-OLCDPMAZSA-N. The full InChI is InChI=1S/C24H24O13/c1-10(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/h5-8,18,21-24,29H,9H2,1-4H3/t18-,21-,22+,23-,24-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 520.44 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 124898975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).