[(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate

C30H36O10 — CID 147480419

IUPAC[(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate
SMILESC=C1C(=O)OC2C1CC(O)C(C)=C1CCC(C)(CO[C@@H]3OC(CO)[C@@H](OC(=O)Cc4ccc(O)cc4)C=C3O)C12
InChIInChI=1S/C30H36O10/c1-15-19-8-9-30(3,26(19)27-20(11-21(15)33)16(2)28(36)40-27)14-37-29-22(34)12-23(24(13-31)39-29)38-25(35)10-17-4-6-18(32)7-5-17/h4-7,12,20-21,23-24,26-27,29,31-34H,2,8-11,13-14H2,1,3H3/t20?,21?,23-,24?,26?,27?,29+,30?/m0/s1
InChIKeyFDNJLWPNKNKPPG-XIJATXKPSA-N
MW556.61 g/mol
LogP2.62
Rot. Bonds7

About [(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate

[(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate (PubChem CID 147480419) has the molecular formula C30H36O10 and a molecular weight of 556.61 g/mol. Its IUPAC name is [(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate
PubChem CID147480419
Molecular FormulaC30H36O10
Molecular Weight556.61 g/mol
Exact Mass556.23
IUPAC Name[(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate
SMILESC=C1C(=O)OC2C1CC(O)C(C)=C1CCC(C)(CO[C@@H]3OC(CO)[C@@H](OC(=O)Cc4ccc(O)cc4)C=C3O)C12
InChIInChI=1S/C30H36O10/c1-15-19-8-9-30(3,26(19)27-20(11-21(15)33)16(2)28(36)40-27)14-37-29-22(34)12-23(24(13-31)39-29)38-25(35)10-17-4-6-18(32)7-5-17/h4-7,12,20-21,23-24,26-27,29,31-34H,2,8-11,13-14H2,1,3H3/t20?,21?,23-,24?,26?,27?,29+,30?/m0/s1
InChIKeyFDNJLWPNKNKPPG-XIJATXKPSA-N
XLogP2.62
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate with MolForge

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Related Compounds

[(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,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
[(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
[(3aR,4S,9R,9aS,9bR)-9-formyl-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
CID 12967200
(4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate
CID 78178711
(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
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate
CID 102242107
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate
CID 164623299
[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate
CID 162999751
(3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162797488
[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate?
The IUPAC name of [(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate (CID 147480419) is [(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for [(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for [(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate is C=C1C(=O)OC2C1CC(O)C(C)=C1CCC(C)(CO[C@@H]3OC(CO)[C@@H](OC(=O)Cc4ccc(O)cc4)C=C3O)C12.
What is the InChIKey of [(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate?
The InChIKey is FDNJLWPNKNKPPG-XIJATXKPSA-N. The full InChI is InChI=1S/C30H36O10/c1-15-19-8-9-30(3,26(19)27-20(11-21(15)33)16(2)28(36)40-27)14-37-29-22(34)12-23(24(13-31)39-29)38-25(35)10-17-4-6-18(32)7-5-17/h4-7,12,20-21,23-24,26-27,29,31-34H,2,8-11,13-14H2,1,3H3/t20?,21?,23-,24?,26?,27?,29+,30?/m0/s1.
What are the key properties of [(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate?
[(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate has a molecular weight of 556.61 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-5-hydroxy-6-[(5-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 147480419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).