(1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol

C16H28O — CID 91749998

IUPAC(1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol
SMILESC=C1CCC[C@@]2(C)CC[C@](C)([C@H](O)C(C)C)[C@@H]12
InChIInChI=1S/C16H28O/c1-11(2)14(17)16(5)10-9-15(4)8-6-7-12(3)13(15)16/h11,13-14,17H,3,6-10H2,1-2,4-5H3/t13-,14+,15-,16-/m0/s1
InChIKeyXOCDJJVJLDUYLX-FZKCQIBNSA-N
MW236.40 g/mol
LogP4.17
Rot. Bonds2

About (1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol

(1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol (PubChem CID 91749998) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol
PubChem CID91749998
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol
SMILESC=C1CCC[C@@]2(C)CC[C@](C)([C@H](O)C(C)C)[C@@H]12
InChIInChI=1S/C16H28O/c1-11(2)14(17)16(5)10-9-15(4)8-6-7-12(3)13(15)16/h11,13-14,17H,3,6-10H2,1-2,4-5H3/t13-,14+,15-,16-/m0/s1
InChIKeyXOCDJJVJLDUYLX-FZKCQIBNSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol?
The IUPAC name of (1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol (CID 91749998) is (1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol.
What is the SMILES notation for (1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol?
The canonical SMILES for (1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol is C=C1CCC[C@@]2(C)CC[C@](C)([C@H](O)C(C)C)[C@@H]12.
What is the InChIKey of (1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol?
The InChIKey is XOCDJJVJLDUYLX-FZKCQIBNSA-N. The full InChI is InChI=1S/C16H28O/c1-11(2)14(17)16(5)10-9-15(4)8-6-7-12(3)13(15)16/h11,13-14,17H,3,6-10H2,1-2,4-5H3/t13-,14+,15-,16-/m0/s1.
What are the key properties of (1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol?
(1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol has a molecular weight of 236.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S,3aS,7aS)-1,3a-dimethyl-7-methylidene-2,3,4,5,6,7a-hexahydroinden-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 91749998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).