4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate

C39H54O9 — CID 90934564

IUPAC4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate
SMILESCCCC[C@@]1(OC(=O)CCC(=O)OC)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=CC(O)c3ccccc3)O2)O[C@H]1C=CC(C)=CC(=O)OC
InChIInChI=1S/C39H54O9/c1-7-8-23-38(48-36(42)21-20-35(41)44-5)25-26-39(47-34(38)19-16-29(3)27-37(43)45-6)24-22-30(4)33(46-39)18-15-28(2)14-17-32(40)31-12-10-9-11-13-31/h9-17,19,27,30,32-34,40H,7-8,18,20-26H2,1-6H3/t30-,32?,33+,34-,38+,39-/m0/s1
InChIKeyDJJYQMFCVBLQJZ-SQKGIJBTSA-N
MW666.85 g/mol
LogP7.40
Rot. Bonds15

About 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate

4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate (PubChem CID 90934564) has the molecular formula C39H54O9 and a molecular weight of 666.85 g/mol. Its IUPAC name is 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate
PubChem CID90934564
Molecular FormulaC39H54O9
Molecular Weight666.85 g/mol
Exact Mass666.38
IUPAC Name4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate
SMILESCCCC[C@@]1(OC(=O)CCC(=O)OC)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=CC(O)c3ccccc3)O2)O[C@H]1C=CC(C)=CC(=O)OC
InChIInChI=1S/C39H54O9/c1-7-8-23-38(48-36(42)21-20-35(41)44-5)25-26-39(47-34(38)19-16-29(3)27-37(43)45-6)24-22-30(4)33(46-39)18-15-28(2)14-17-32(40)31-12-10-9-11-13-31/h9-17,19,27,30,32-34,40H,7-8,18,20-26H2,1-6H3/t30-,32?,33+,34-,38+,39-/m0/s1
InChIKeyDJJYQMFCVBLQJZ-SQKGIJBTSA-N
XLogP7.40
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate with MolForge

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Related Compounds

(2E,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 125183524
(2E,4S,5S,6E,8E)-10-[(2S,3S,6S,8S,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 124931564
(2Z,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 125183522
(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide
CID 159974274
(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 11354737
4-O-[(2S,3R,6S,8S,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-9-methyl-2-[(1E,3E)-3-methyl-5-oxo-5-prop-2-enoxypenta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-prop-2-enyl butanedioate
CID 102376217
(2E,6E,8E)-10-[2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 10484636
5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
CID 162972476
methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate
CID 11547635
(4S,5S)-10-[(2R,5S,8S,9R)-2-butyl-2-(5-carboxy-1-methoxy-4-methylpenta-2,4-dienyl)-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 90870031
(2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid
CID 51051084
methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate
CID 10831839

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate (CID 90934564) is 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate is CCCC[C@@]1(OC(=O)CCC(=O)OC)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=CC(O)c3ccccc3)O2)O[C@H]1C=CC(C)=CC(=O)OC.
What is the InChIKey of 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate?
The InChIKey is DJJYQMFCVBLQJZ-SQKGIJBTSA-N. The full InChI is InChI=1S/C39H54O9/c1-7-8-23-38(48-36(42)21-20-35(41)44-5)25-26-39(47-34(38)19-16-29(3)27-37(43)45-6)24-22-30(4)33(46-39)18-15-28(2)14-17-32(40)31-12-10-9-11-13-31/h9-17,19,27,30,32-34,40H,7-8,18,20-26H2,1-6H3/t30-,32?,33+,34-,38+,39-/m0/s1.
What are the key properties of 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate?
4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate has a molecular weight of 666.85 g/mol, XLogP of 7.40, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate is sourced from PubChem (CID 90934564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).