[(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

C29H32O12 — CID 162912191

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2C=C(CO[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)CCC=C3C[C@H](OC3=O)[C@@H]12
InChIInChI=1S/C29H32O12/c1-14-23-19(39-27(14)35)9-16(3-2-4-17-11-20(23)40-28(17)36)12-38-29-26(34)25(33)24(32)21(41-29)13-37-22(31)10-15-5-7-18(30)8-6-15/h4-9,19-21,23-26,29-30,32-34H,1-3,10-13H2/t19-,20+,21-,23+,24-,25+,26-,29-/m1/s1
InChIKeyOKCHBIUSLHZRMY-GBLOLKPZSA-N
MW572.56 g/mol
LogP0.36
Rot. Bonds7

About [(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

[(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 (PubChem CID 162912191) has the molecular formula C29H32O12 and a molecular weight of 572.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162912191
Molecular FormulaC29H32O12
Molecular Weight572.56 g/mol
Exact Mass572.19
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2C=C(CO[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)CCC=C3C[C@H](OC3=O)[C@@H]12
InChIInChI=1S/C29H32O12/c1-14-23-19(39-27(14)35)9-16(3-2-4-17-11-20(23)40-28(17)36)12-38-29-26(34)25(33)24(32)21(41-29)13-37-22(31)10-15-5-7-18(30)8-6-15/h4-9,19-21,23-26,29-30,32-34H,1-3,10-13H2/t19-,20+,21-,23+,24-,25+,26-,29-/m1/s1
InChIKeyOKCHBIUSLHZRMY-GBLOLKPZSA-N
XLogP0.36
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.56
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[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
[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,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
[(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
(1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione
CID 101311664
[(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
[(3aS,4S,6E,10Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162949969
[(6Z,10Z)-10-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
CID 22524725
[(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 163014072
[(3aR,4S,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 163014073

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2C=C(CO[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)CCC=C3C[C@H](OC3=O)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is OKCHBIUSLHZRMY-GBLOLKPZSA-N. The full InChI is InChI=1S/C29H32O12/c1-14-23-19(39-27(14)35)9-16(3-2-4-17-11-20(23)40-28(17)36)12-38-29-26(34)25(33)24(32)21(41-29)13-37-22(31)10-15-5-7-18(30)8-6-15/h4-9,19-21,23-26,29-30,32-34H,1-3,10-13H2/t19-,20+,21-,23+,24-,25+,26-,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 572.56 g/mol, XLogP of 0.36, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162912191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).