[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate

C32H32O17 — CID 75204419

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate
SMILESCOc1cc2oc3cc(OC(C)=O)c(OC(C)=O)cc3c(=O)c2c(O)c1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C32H32O17/c1-12(33)42-11-24-29(45-15(4)36)31(46-16(5)37)32(47-17(6)38)30(49-24)26-22(41-7)10-23-25(28(26)40)27(39)18-8-20(43-13(2)34)21(44-14(3)35)9-19(18)48-23/h8-10,24,29-32,40H,11H2,1-7H3/t24-,29-,30+,31+,32+/m1/s1
InChIKeyHTKGTNRXMGBWSI-JKYLVEPJSA-N
MW688.59 g/mol
LogP2.31
Rot. Bonds9

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate (PubChem CID 75204419) has the molecular formula C32H32O17 and a molecular weight of 688.59 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate
PubChem CID75204419
Molecular FormulaC32H32O17
Molecular Weight688.59 g/mol
Exact Mass688.16
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate
SMILESCOc1cc2oc3cc(OC(C)=O)c(OC(C)=O)cc3c(=O)c2c(O)c1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C32H32O17/c1-12(33)42-11-24-29(45-15(4)36)31(46-16(5)37)32(47-17(6)38)30(49-24)26-22(41-7)10-23-25(28(26)40)27(39)18-8-20(43-13(2)34)21(44-14(3)35)9-19(18)48-23/h8-10,24,29-32,40H,11H2,1-7H3/t24-,29-,30+,31+,32+/m1/s1
InChIKeyHTKGTNRXMGBWSI-JKYLVEPJSA-N
XLogP2.31
TPSA226.70 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.59
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid
CID 163024082
[(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate
CID 171433011
acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate
CID 90660706
[(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 135043420
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate
CID 139796412
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 71460054
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate
CID 57327455
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
CID 118312027
[(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
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxy-5-methyl-2-oxochromen-8-yl)oxyoxan-2-yl]methyl acetate
CID 163182111

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate (CID 75204419) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate is COc1cc2oc3cc(OC(C)=O)c(OC(C)=O)cc3c(=O)c2c(O)c1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate?
The InChIKey is HTKGTNRXMGBWSI-JKYLVEPJSA-N. The full InChI is InChI=1S/C32H32O17/c1-12(33)42-11-24-29(45-15(4)36)31(46-16(5)37)32(47-17(6)38)30(49-24)26-22(41-7)10-23-25(28(26)40)27(39)18-8-20(43-13(2)34)21(44-14(3)35)9-19(18)48-23/h8-10,24,29-32,40H,11H2,1-7H3/t24-,29-,30+,31+,32+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 688.59 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 75204419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).