(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

C31H49O6P — CID 90982434

IUPAC(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
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C=CC(=O)C(CC)(CC)P(=O)(OC)OC)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C31H49O6P/c1-8-31(9-2,38(35,36-6)37-7)29(34)17-12-21(3)26-15-16-27-23(11-10-18-30(26,27)5)13-14-24-19-25(32)20-28(33)22(24)4/h12-14,17,21,25-28,32-33H,4,8-11,15-16,18-20H2,1-3,5-7H3/t21-,25-,26-,27?,28+,30-/m1/s1
InChIKeyQWECGYCFBWNPRM-NDEJTZHZSA-N
MW548.70 g/mol
LogP6.93
Rot. Bonds10

About (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

(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 (PubChem CID 90982434) has the molecular formula C31H49O6P and a molecular weight of 548.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90982434
Molecular FormulaC31H49O6P
Molecular Weight548.70 g/mol
Exact Mass548.33
IUPAC Name(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
SMILESC=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C=CC(=O)C(CC)(CC)P(=O)(OC)OC)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C31H49O6P/c1-8-31(9-2,38(35,36-6)37-7)29(34)17-12-21(3)26-15-16-27-23(11-10-18-30(26,27)5)13-14-24-19-25(32)20-28(33)22(24)4/h12-14,17,21,25-28,32-33H,4,8-11,15-16,18-20H2,1-3,5-7H3/t21-,25-,26-,27?,28+,30-/m1/s1
InChIKeyQWECGYCFBWNPRM-NDEJTZHZSA-N
XLogP6.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 56.93
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 (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 with MolForge

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Related Compounds

[(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
(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
methyl 1-[(1S,4R)-4-[(1R,3aS,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-hydroxypent-2-enyl]cyclopropane-1-carboxylate
CID 91018416
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C=CC(=O)C(CC)(CC)P(=O)(OC)OC)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is QWECGYCFBWNPRM-NDEJTZHZSA-N. The full InChI is InChI=1S/C31H49O6P/c1-8-31(9-2,38(35,36-6)37-7)29(34)17-12-21(3)26-15-16-27-23(11-10-18-30(26,27)5)13-14-24-19-25(32)20-28(33)22(24)4/h12-14,17,21,25-28,32-33H,4,8-11,15-16,18-20H2,1-3,5-7H3/t21-,25-,26-,27?,28+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.70 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90982434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).