(3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol

C12H22O — CID 71553283

IUPAC(3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol
SMILESCC1(C)CCC[C@@]2(C)CC(O)C[C@@H]12
InChIInChI=1S/C12H22O/c1-11(2)5-4-6-12(3)8-9(13)7-10(11)12/h9-10,13H,4-8H2,1-3H3/t9?,10-,12-/m0/s1
InChIKeyPEMBLCMSEILGNY-CIZBPJNJSA-N
MW182.31 g/mol
LogP2.97
Rot. Bonds

About (3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol

(3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol (PubChem CID 71553283) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol.

Molecular Properties

Compound Name(3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol
PubChem CID71553283
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol
SMILESCC1(C)CCC[C@@]2(C)CC(O)C[C@@H]12
InChIInChI=1S/C12H22O/c1-11(2)5-4-6-12(3)8-9(13)7-10(11)12/h9-10,13H,4-8H2,1-3H3/t9?,10-,12-/m0/s1
InChIKeyPEMBLCMSEILGNY-CIZBPJNJSA-N
XLogP2.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol?
The IUPAC name of (3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol (CID 71553283) is (3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol.
What is the SMILES notation for (3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol?
The canonical SMILES for (3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol is CC1(C)CCC[C@@]2(C)CC(O)C[C@@H]12.
What is the InChIKey of (3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol?
The InChIKey is PEMBLCMSEILGNY-CIZBPJNJSA-N. The full InChI is InChI=1S/C12H22O/c1-11(2)5-4-6-12(3)8-9(13)7-10(11)12/h9-10,13H,4-8H2,1-3H3/t9?,10-,12-/m0/s1.
What are the key properties of (3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol?
(3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol has a molecular weight of 182.31 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol is sourced from PubChem (CID 71553283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).