[(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

C29H34O12 — CID 163050165

IUPAC[(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(CO[C@H]4O[C@H](COC(=O)Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)=CC(=O)[C@]3(O)[C@@H](C)CC[C@@H]12
InChIInChI=1S/C29H34O12/c1-13-3-8-18-14(2)27(36)41-26(18)22-16(10-20(31)29(13,22)37)11-39-28-25(35)24(34)23(33)19(40-28)12-38-21(32)9-15-4-6-17(30)7-5-15/h4-7,10,13,18-19,22-26,28,30,33-35,37H,2-3,8-9,11-12H2,1H3/t13-,18-,19+,22+,23+,24-,25+,26-,28-,29+/m0/s1
InChIKeyCVJWQIVIVIAFKM-RKNISOCASA-N
MW574.58 g/mol
LogP-0.31
Rot. Bonds7

About [(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

[(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (PubChem CID 163050165) has the molecular formula C29H34O12 and a molecular weight of 574.58 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
PubChem CID163050165
Molecular FormulaC29H34O12
Molecular Weight574.58 g/mol
Exact Mass574.21
IUPAC Name[(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(CO[C@H]4O[C@H](COC(=O)Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)=CC(=O)[C@]3(O)[C@@H](C)CC[C@@H]12
InChIInChI=1S/C29H34O12/c1-13-3-8-18-14(2)27(36)41-26(18)22-16(10-20(31)29(13,22)37)11-39-28-25(35)24(34)23(33)19(40-28)12-38-21(32)9-15-4-6-17(30)7-5-15/h4-7,10,13,18-19,22-26,28,30,33-35,37H,2-3,8-9,11-12H2,1H3/t13-,18-,19+,22+,23+,24-,25+,26-,28-,29+/m0/s1
InChIKeyCVJWQIVIVIAFKM-RKNISOCASA-N
XLogP-0.31
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-6-[[(3aS,5aR,6R,9aS,9bS)-9-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-5a-methyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 11714562
[6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 162996597
[(2R,3S,4S,5R,6R)-6-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 162996598
[(2R,3S,4S,5R,6R)-6-[[(3aS,6E,10Z,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 163190657
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2R,6R)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-dien-8-yl]methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 162912191
[6-[(6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 162876631
[3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 162930871
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetate
CID 98051875
(3aS,5aR,6R,9aS,9bS)-5a-methyl-3,9-dimethylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 163067342
(3aS,5aR,8R,9aR,9bS)-5a-methyl-3,9-dimethylidene-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
CID 162988908
[(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 163026673
[(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate
CID 162971625

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (CID 163050165) is [(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is C=C1C(=O)O[C@@H]2[C@H]3C(CO[C@H]4O[C@H](COC(=O)Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)=CC(=O)[C@]3(O)[C@@H](C)CC[C@@H]12.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate?
The InChIKey is CVJWQIVIVIAFKM-RKNISOCASA-N. The full InChI is InChI=1S/C29H34O12/c1-13-3-8-18-14(2)27(36)41-26(18)22-16(10-20(31)29(13,22)37)11-39-28-25(35)24(34)23(33)19(40-28)12-38-21(32)9-15-4-6-17(30)7-5-15/h4-7,10,13,18-19,22-26,28,30,33-35,37H,2-3,8-9,11-12H2,1H3/t13-,18-,19+,22+,23+,24-,25+,26-,28-,29+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate?
[(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate has a molecular weight of 574.58 g/mol, XLogP of -0.31, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[[(3aS,6S,6aS,9aR,9bS)-6a-hydroxy-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,6,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 163050165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).