(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

C29H45O6P — CID 11800122

IUPAC(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C(=O)CP(=O)(OCC)OCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H45O6P/c1-6-34-36(33,35-7-2)19-24(30)13-10-20(3)26-14-15-27-22(9-8-16-29(26,27)5)11-12-23-17-25(31)18-28(32)21(23)4/h10-13,20,25-28,31-32H,4,6-9,14-19H2,1-3,5H3/b13-10+,22-11+,23-12-/t20-,25-,26-,27+,28+,29-/m1/s1
InChIKeySICHCDLLCVLEBC-IFQFLDJRSA-N
MW520.65 g/mol
LogP6.15
Rot. Bonds10

About (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

(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 (PubChem CID 11800122) has the molecular formula C29H45O6P and a molecular weight of 520.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11800122
Molecular FormulaC29H45O6P
Molecular Weight520.65 g/mol
Exact Mass520.30
IUPAC Name(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C(=O)CP(=O)(OCC)OCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H45O6P/c1-6-34-36(33,35-7-2)19-24(30)13-10-20(3)26-14-15-27-22(9-8-16-29(26,27)5)11-12-23-17-25(31)18-28(32)21(23)4/h10-13,20,25-28,31-32H,4,6-9,14-19H2,1-3,5H3/b13-10+,22-11+,23-12-/t20-,25-,26-,27+,28+,29-/m1/s1
InChIKeySICHCDLLCVLEBC-IFQFLDJRSA-N
XLogP6.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
[(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
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90264446
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90256875
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 76902091
cis-(1S,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-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 90820058

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C(=O)CP(=O)(OCC)OCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is SICHCDLLCVLEBC-IFQFLDJRSA-N. The full InChI is InChI=1S/C29H45O6P/c1-6-34-36(33,35-7-2)19-24(30)13-10-20(3)26-14-15-27-22(9-8-16-29(26,27)5)11-12-23-17-25(31)18-28(32)21(23)4/h10-13,20,25-28,31-32H,4,6-9,14-19H2,1-3,5H3/b13-10+,22-11+,23-12-/t20-,25-,26-,27+,28+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.65 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11800122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).