(1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

C19H28O — CID 15558481

IUPAC(1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C2=CCC[C@]3(C)CCC[C@@H]23)C[C@@H](O)CC1
InChIInChI=1S/C19H28O/c1-14-7-10-17(20)13-16(14)9-8-15-5-3-11-19(2)12-4-6-18(15)19/h5,8-9,17-18,20H,3-4,6-7,10-13H2,1-2H3/b9-8+/t17-,18-,19+/m0/s1
InChIKeyJNZORBOKUDFQCA-PEEKWUTASA-N
MW272.43 g/mol
LogP4.93
Rot. Bonds2

About (1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

(1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol (PubChem CID 15558481) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
PubChem CID15558481
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C2=CCC[C@]3(C)CCC[C@@H]23)C[C@@H](O)CC1
InChIInChI=1S/C19H28O/c1-14-7-10-17(20)13-16(14)9-8-15-5-3-11-19(2)12-4-6-18(15)19/h5,8-9,17-18,20H,3-4,6-7,10-13H2,1-2H3/b9-8+/t17-,18-,19+/m0/s1
InChIKeyJNZORBOKUDFQCA-PEEKWUTASA-N
XLogP4.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?
The IUPAC name of (1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol (CID 15558481) is (1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?
The canonical SMILES for (1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol is CC1=C(/C=C/C2=CCC[C@]3(C)CCC[C@@H]23)C[C@@H](O)CC1.
What is the InChIKey of (1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?
The InChIKey is JNZORBOKUDFQCA-PEEKWUTASA-N. The full InChI is InChI=1S/C19H28O/c1-14-7-10-17(20)13-16(14)9-8-15-5-3-11-19(2)12-4-6-18(15)19/h5,8-9,17-18,20H,3-4,6-7,10-13H2,1-2H3/b9-8+/t17-,18-,19+/m0/s1.
What are the key properties of (1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?
(1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol has a molecular weight of 272.43 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol is sourced from PubChem (CID 15558481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).