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

C11H18O — CID 130815756

IUPAC(3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
SMILESCC1(C)C(=O)CC[C@H]2CCC[C@H]21
InChIInChI=1S/C11H18O/c1-11(2)9-5-3-4-8(9)6-7-10(11)12/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyCCRNUDLSYMRHDS-RKDXNWHRSA-N
MW166.26 g/mol
LogP2.79
Rot. Bonds

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

(3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one (PubChem CID 130815756) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
PubChem CID130815756
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
SMILESCC1(C)C(=O)CC[C@H]2CCC[C@H]21
InChIInChI=1S/C11H18O/c1-11(2)9-5-3-4-8(9)6-7-10(11)12/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyCCRNUDLSYMRHDS-RKDXNWHRSA-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

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

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Launch Full Analysis

Related Compounds

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(1R,5S,6R,7S)-6-methyltricyclo[5.3.0.01,5]decan-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one?
The IUPAC name of (3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one (CID 130815756) is (3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one.
What is the SMILES notation for (3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one?
The canonical SMILES for (3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one is CC1(C)C(=O)CC[C@H]2CCC[C@H]21.
What is the InChIKey of (3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one?
The InChIKey is CCRNUDLSYMRHDS-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H18O/c1-11(2)9-5-3-4-8(9)6-7-10(11)12/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of (3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one?
(3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-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,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one is sourced from PubChem (CID 130815756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).