(6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

C19H34O — CID 163646256

IUPAC(6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
SMILESC=C1CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C19H34O/c1-14(8-6-12-18(3,4)20)16-10-11-17-15(2)9-7-13-19(16,17)5/h14,16-17,20H,2,6-13H2,1,3-5H3/t14-,16-,17+,19-/m1/s1
InChIKeyIILRGJRSGXKUQA-VYCZESIESA-N
MW278.48 g/mol
LogP5.34
Rot. Bonds5

About (6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

(6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (PubChem CID 163646256) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
PubChem CID163646256
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name(6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
SMILESC=C1CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C19H34O/c1-14(8-6-12-18(3,4)20)16-10-11-17-15(2)9-7-13-19(16,17)5/h14,16-17,20H,2,6-13H2,1,3-5H3/t14-,16-,17+,19-/m1/s1
InChIKeyIILRGJRSGXKUQA-VYCZESIESA-N
XLogP5.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (CID 163646256) is (6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is C=C1CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12.
What is the InChIKey of (6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The InChIKey is IILRGJRSGXKUQA-VYCZESIESA-N. The full InChI is InChI=1S/C19H34O/c1-14(8-6-12-18(3,4)20)16-10-11-17-15(2)9-7-13-19(16,17)5/h14,16-17,20H,2,6-13H2,1,3-5H3/t14-,16-,17+,19-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
(6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol has a molecular weight of 278.48 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3aS,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 163646256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).