[(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid

C34H51O6P — CID 91592227

IUPAC[(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid
SMILESC=CCC(CC=C)(C(=O)C=C[C@@H](C)[C@H]1CCC2C(=CC=C3C[C@@H](O)C[C@H](O)C3=C)CCC[C@@]21C)P(=O)(O)OCCC
InChIInChI=1S/C34H51O6P/c1-7-18-34(19-8-2,41(38,39)40-21-9-3)32(37)17-12-24(4)29-15-16-30-26(11-10-20-33(29,30)6)13-14-27-22-28(35)23-31(36)25(27)5/h7-8,12-14,17,24,28-31,35-36H,1-2,5,9-11,15-16,18-23H2,3-4,6H3,(H,38,39)/t24-,28-,29-,30?,31+,33-/m1/s1
InChIKeyYEWOCTVOUADIJR-ZKINXGKESA-N
MW586.75 g/mol
LogP7.39
Rot. Bonds13

About [(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid

[(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid (PubChem CID 91592227) has the molecular formula C34H51O6P and a molecular weight of 586.75 g/mol. Its IUPAC name is [(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid.

Molecular Properties

Compound Name[(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid
PubChem CID91592227
Molecular FormulaC34H51O6P
Molecular Weight586.75 g/mol
Exact Mass586.34
IUPAC Name[(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid
SMILESC=CCC(CC=C)(C(=O)C=C[C@@H](C)[C@H]1CCC2C(=CC=C3C[C@@H](O)C[C@H](O)C3=C)CCC[C@@]21C)P(=O)(O)OCCC
InChIInChI=1S/C34H51O6P/c1-7-18-34(19-8-2,41(38,39)40-21-9-3)32(37)17-12-24(4)29-15-16-30-26(11-10-20-33(29,30)6)13-14-27-22-28(35)23-31(36)25(27)5/h7-8,12-14,17,24,28-31,35-36H,1-2,5,9-11,15-16,18-23H2,3-4,6H3,(H,38,39)/t24-,28-,29-,30?,31+,33-/m1/s1
InChIKeyYEWOCTVOUADIJR-ZKINXGKESA-N
XLogP7.39
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7R)-7-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-dimethoxyphosphoryl-3-ethyloct-5-en-4-one
CID 90982434
(4R)-4-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-diethoxyphosphorylpent-2-en-1-one
CID 91453711
(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-diethoxyphosphorylhex-3-en-2-one
CID 11800122
4-[(7aR)-4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one
CID 138114691
(4R)-4-[(1R,3aS,7aR)-4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one
CID 171318074
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R)-5-dimethylphosphorylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57110976
trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90700971
(1R,5Z)-5-[(2E)-2-[(1R)-7a-methyl-1-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58899344
trans-(1R,3S,5Z)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 124629045
(5Z)-5-[(2Z)-2-[1-[(E)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171700328
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87086023
trans-(1R,3S,5E)-5-[(2Z)-2-[1-[(E,2S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10202864

Frequently Asked Questions

What is the IUPAC name of [(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid?
The IUPAC name of [(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid (CID 91592227) is [(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid.
What is the SMILES notation for [(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid?
The canonical SMILES for [(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid is C=CCC(CC=C)(C(=O)C=C[C@@H](C)[C@H]1CCC2C(=CC=C3C[C@@H](O)C[C@H](O)C3=C)CCC[C@@]21C)P(=O)(O)OCCC.
What is the InChIKey of [(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid?
The InChIKey is YEWOCTVOUADIJR-ZKINXGKESA-N. The full InChI is InChI=1S/C34H51O6P/c1-7-18-34(19-8-2,41(38,39)40-21-9-3)32(37)17-12-24(4)29-15-16-30-26(11-10-20-33(29,30)6)13-14-27-22-28(35)23-31(36)25(27)5/h7-8,12-14,17,24,28-31,35-36H,1-2,5,9-11,15-16,18-23H2,3-4,6H3,(H,38,39)/t24-,28-,29-,30?,31+,33-/m1/s1.
What are the key properties of [(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid?
[(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid has a molecular weight of 586.75 g/mol, XLogP of 7.39, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-8-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-5-oxo-4-prop-2-enylnona-1,6-dien-4-yl]-propoxyphosphinic acid is sourced from PubChem (CID 91592227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).