1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one

C33H50O3 — CID 87934109

IUPAC1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/CCC4(C(=O)CCCC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C33H50O3/c1-5-6-12-31(36)33(19-20-33)18-8-7-10-23(2)28-15-16-29-25(11-9-17-32(28,29)4)13-14-26-21-27(34)22-30(35)24(26)3/h7,10,13-14,23,27-30,34-35H,3,5-6,8-9,11-12,15-22H2,1-2,4H3/b10-7+,25-13+,26-14-/t23-,27-,28-,29+,30+,32-/m1/s1
InChIKeyVGHUPLJGCBYJNH-YHZQGLMNSA-N
MW494.76 g/mol
LogP7.64
Rot. Bonds10

About 1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one

1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one (PubChem CID 87934109) has the molecular formula C33H50O3 and a molecular weight of 494.76 g/mol. Its IUPAC name is 1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one.

Molecular Properties

Compound Name1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one
PubChem CID87934109
Molecular FormulaC33H50O3
Molecular Weight494.76 g/mol
Exact Mass494.38
IUPAC Name1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/CCC4(C(=O)CCCC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C33H50O3/c1-5-6-12-31(36)33(19-20-33)18-8-7-10-23(2)28-15-16-29-25(11-9-17-32(28,29)4)13-14-26-21-27(34)22-30(35)24(26)3/h7,10,13-14,23,27-30,34-35H,3,5-6,8-9,11-12,15-22H2,1-2,4H3/b10-7+,25-13+,26-14-/t23-,27-,28-,29+,30+,32-/m1/s1
InChIKeyVGHUPLJGCBYJNH-YHZQGLMNSA-N
XLogP7.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one with MolForge

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Related Compounds

1-[1-[(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]hex-3-enyl]cyclopropyl]heptan-1-one
CID 87934112
1-[1-[(E,1R,4R)-4-[(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-hydroxypent-2-enyl]cyclopropyl]pentan-1-one
CID 59885292
1-[1-[(E,1R,4R)-4-[(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-hydroxypent-2-enyl]cyclopropyl]heptan-1-one
CID 59885319
trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6439173
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
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
cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aR,7aS)-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 125033113
trans-(1R,3S,5E)-5-[(2E)-2-[1-[(E,2R,5R)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44593760
cis-(1S,3S,5Z)-5-[(2Z)-2-[(1R,3aR,7aR)-1-[(E,2S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 126843202

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one?
The IUPAC name of 1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one (CID 87934109) is 1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one.
What is the SMILES notation for 1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one?
The canonical SMILES for 1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/CCC4(C(=O)CCCC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of 1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one?
The InChIKey is VGHUPLJGCBYJNH-YHZQGLMNSA-N. The full InChI is InChI=1S/C33H50O3/c1-5-6-12-31(36)33(19-20-33)18-8-7-10-23(2)28-15-16-29-25(11-9-17-32(28,29)4)13-14-26-21-27(34)22-30(35)24(26)3/h7,10,13-14,23,27-30,34-35H,3,5-6,8-9,11-12,15-22H2,1-2,4H3/b10-7+,25-13+,26-14-/t23-,27-,28-,29+,30+,32-/m1/s1.
What are the key properties of 1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one?
1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one has a molecular weight of 494.76 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(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]hex-3-enyl]cyclopropyl]pentan-1-one is sourced from PubChem (CID 87934109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).