(3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one

C11H18O — CID 131095996

IUPAC(3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one
SMILESCC1(C)CC[C@@H]2C(=O)CC[C@@H]2C1
InChIInChI=1S/C11H18O/c1-11(2)6-5-9-8(7-11)3-4-10(9)12/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyXERAMRVXRDNFEZ-BDAKNGLRSA-N
MW166.26 g/mol
LogP2.79
Rot. Bonds

About (3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one

(3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one (PubChem CID 131095996) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one
PubChem CID131095996
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one
SMILESCC1(C)CC[C@@H]2C(=O)CC[C@@H]2C1
InChIInChI=1S/C11H18O/c1-11(2)6-5-9-8(7-11)3-4-10(9)12/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyXERAMRVXRDNFEZ-BDAKNGLRSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one?
The IUPAC name of (3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one (CID 131095996) is (3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one.
What is the SMILES notation for (3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one?
The canonical SMILES for (3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one is CC1(C)CC[C@@H]2C(=O)CC[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one?
The InChIKey is XERAMRVXRDNFEZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18O/c1-11(2)6-5-9-8(7-11)3-4-10(9)12/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one?
(3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one is sourced from PubChem (CID 131095996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).