(3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol

C13H22O — CID 135013845

IUPAC(3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESCC(C)[C@H]1CC[C@@]2(C)CC[C@H](O)C=C12
InChIInChI=1S/C13H22O/c1-9(2)11-5-7-13(3)6-4-10(14)8-12(11)13/h8-11,14H,4-7H2,1-3H3/t10-,11+,13+/m0/s1
InChIKeyQCSVWCBTSZGDSJ-DMDPSCGWSA-N
MW194.32 g/mol
LogP3.14
Rot. Bonds1

About (3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol

(3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol (PubChem CID 135013845) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol.

Molecular Properties

Compound Name(3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol
PubChem CID135013845
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESCC(C)[C@H]1CC[C@@]2(C)CC[C@H](O)C=C12
InChIInChI=1S/C13H22O/c1-9(2)11-5-7-13(3)6-4-10(14)8-12(11)13/h8-11,14H,4-7H2,1-3H3/t10-,11+,13+/m0/s1
InChIKeyQCSVWCBTSZGDSJ-DMDPSCGWSA-N
XLogP3.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.14
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 (3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol?
The IUPAC name of (3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol (CID 135013845) is (3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol.
What is the SMILES notation for (3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol?
The canonical SMILES for (3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol is CC(C)[C@H]1CC[C@@]2(C)CC[C@H](O)C=C12.
What is the InChIKey of (3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol?
The InChIKey is QCSVWCBTSZGDSJ-DMDPSCGWSA-N. The full InChI is InChI=1S/C13H22O/c1-9(2)11-5-7-13(3)6-4-10(14)8-12(11)13/h8-11,14H,4-7H2,1-3H3/t10-,11+,13+/m0/s1.
What are the key properties of (3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol?
(3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol has a molecular weight of 194.32 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7aS)-7a-methyl-3-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol is sourced from PubChem (CID 135013845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).