(3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C19H28O2 — CID 143095760

IUPAC(3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(C)(O)C=C=CC1(C2=CC[C@H]3[C@@H](O)CCC[C@]23C)CC1
InChIInChI=1S/C19H28O2/c1-17(2,21)9-5-11-19(12-13-19)16-8-7-14-15(20)6-4-10-18(14,16)3/h8-9,11,14-15,20-21H,4,6-7,10,12-13H2,1-3H3/t5?,14-,15-,18-/m0/s1
InChIKeyCZONVLGPQFOFGW-BNGVAKLVSA-N
MW288.43 g/mol
LogP3.75
Rot. Bonds3

About (3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

(3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 143095760) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name(3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID143095760
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(C)(O)C=C=CC1(C2=CC[C@H]3[C@@H](O)CCC[C@]23C)CC1
InChIInChI=1S/C19H28O2/c1-17(2,21)9-5-11-19(12-13-19)16-8-7-14-15(20)6-4-10-18(14,16)3/h8-9,11,14-15,20-21H,4,6-7,10,12-13H2,1-3H3/t5?,14-,15-,18-/m0/s1
InChIKeyCZONVLGPQFOFGW-BNGVAKLVSA-N
XLogP3.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,7aS)-1-[1-[(Z)-4-hydroxy-4-methylpent-2-enyl]cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 58828479
(4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 71053122
(3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 90986213
(3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 100993420
(3aR,4S,7aS)-1-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910670
(4S,7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 90822200
1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 56988615
1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 18736936
(3aR,4S,7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910671
(2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 88923566
(3S)-3-[(4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 89258183
(3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 57052584

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of (3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 143095760) is (3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for (3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for (3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is CC(C)(O)C=C=CC1(C2=CC[C@H]3[C@@H](O)CCC[C@]23C)CC1.
What is the InChIKey of (3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is CZONVLGPQFOFGW-BNGVAKLVSA-N. The full InChI is InChI=1S/C19H28O2/c1-17(2,21)9-5-11-19(12-13-19)16-8-7-14-15(20)6-4-10-18(14,16)3/h8-9,11,14-15,20-21H,4,6-7,10,12-13H2,1-3H3/t5?,14-,15-,18-/m0/s1.
What are the key properties of (3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
(3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 288.43 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 143095760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).