(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

C28H46O3 — CID 124603142

IUPAC(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
SMILESC=C1CC[C@H](O)C/C1=C/[C@H](O)[C@]1(O)CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]21
InChIInChI=1S/C28H46O3/c1-18(2)19(3)8-9-21(5)24-12-13-25-27(24,6)14-7-15-28(25,31)26(30)17-22-16-23(29)11-10-20(22)4/h8-9,17-19,21,23-26,29-31H,4,7,10-16H2,1-3,5-6H3/b9-8+,22-17-/t19-,21+,23-,24+,25+,26-,27+,28-/m0/s1
InChIKeyKXILCRGOVVVVRF-OVNIAJDSSA-N
MW430.67 g/mol
LogP5.81
Rot. Bonds6

About (1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 124603142) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID124603142
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
SMILESC=C1CC[C@H](O)C/C1=C/[C@H](O)[C@]1(O)CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]21
InChIInChI=1S/C28H46O3/c1-18(2)19(3)8-9-21(5)24-12-13-25-27(24,6)14-7-15-28(25,31)26(30)17-22-16-23(29)11-10-20(22)4/h8-9,17-19,21,23-26,29-31H,4,7,10-16H2,1-3,5-6H3/b9-8+,22-17-/t19-,21+,23-,24+,25+,26-,27+,28-/m0/s1
InChIKeyKXILCRGOVVVVRF-OVNIAJDSSA-N
XLogP5.81
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol with MolForge

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Related Compounds

(1R,3aR,7aR)-4-[(2Z)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
CID 110204039
(1S,3Z)-3-[(2E)-2-[(1R,3aR,7aS)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 124871811
(1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 86280331
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6540731
(1S,3Z)-3-[(2E)-2-[1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 59753066
(1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
CID 140539125
[(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate
CID 177448747
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-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-methylidenecyclohexan-1-ol
CID 89322129
(3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methylidenecyclohexane-1,1,3-triol
CID 87087721
(3R,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methylidenecyclohexane-1,1,3-triol
CID 87805756
(E,3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-4-ene-2,3-diol
CID 5283699
(1R,3Z)-3-[(2E)-2-[1-[(E,2S,5R)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 176520112

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol (CID 124603142) is (1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol is C=C1CC[C@H](O)C/C1=C/[C@H](O)[C@]1(O)CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]21.
What is the InChIKey of (1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
The InChIKey is KXILCRGOVVVVRF-OVNIAJDSSA-N. The full InChI is InChI=1S/C28H46O3/c1-18(2)19(3)8-9-21(5)24-12-13-25-27(24,6)14-7-15-28(25,31)26(30)17-22-16-23(29)11-10-20(22)4/h8-9,17-19,21,23-26,29-31H,4,7,10-16H2,1-3,5-6H3/b9-8+,22-17-/t19-,21+,23-,24+,25+,26-,27+,28-/m0/s1.
What are the key properties of (1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol has a molecular weight of 430.67 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(1S,2Z)-1-hydroxy-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 124603142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).