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

C12H20O — CID 129391882

IUPAC(2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol
SMILESCC1(C)CCC[C@@]2(C)C[C@@H](O)C=C12
InChIInChI=1S/C12H20O/c1-11(2)5-4-6-12(3)8-9(13)7-10(11)12/h7,9,13H,4-6,8H2,1-3H3/t9-,12-/m0/s1
InChIKeyDEKKZNMPMOJJEG-CABZTGNLSA-N
MW180.29 g/mol
LogP2.89
Rot. Bonds

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

(2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol (PubChem CID 129391882) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol.

Molecular Properties

Compound Name(2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol
PubChem CID129391882
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol
SMILESCC1(C)CCC[C@@]2(C)C[C@@H](O)C=C12
InChIInChI=1S/C12H20O/c1-11(2)5-4-6-12(3)8-9(13)7-10(11)12/h7,9,13H,4-6,8H2,1-3H3/t9-,12-/m0/s1
InChIKeyDEKKZNMPMOJJEG-CABZTGNLSA-N
XLogP2.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.89
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 (2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol?
The IUPAC name of (2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol (CID 129391882) is (2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol.
What is the SMILES notation for (2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol?
The canonical SMILES for (2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol is CC1(C)CCC[C@@]2(C)C[C@@H](O)C=C12.
What is the InChIKey of (2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol?
The InChIKey is DEKKZNMPMOJJEG-CABZTGNLSA-N. The full InChI is InChI=1S/C12H20O/c1-11(2)5-4-6-12(3)8-9(13)7-10(11)12/h7,9,13H,4-6,8H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of (2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol?
(2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol has a molecular weight of 180.29 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7aS)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-2-ol is sourced from PubChem (CID 129391882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).