(6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one

C12H12O — CID 130653450

IUPAC(6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one
SMILESC[C@H]1CC=Cc2ccccc2C1=O
InChIInChI=1S/C12H12O/c1-9-5-4-7-10-6-2-3-8-11(10)12(9)13/h2-4,6-9H,5H2,1H3/t9-/m0/s1
InChIKeyOXLKMASSBKQGES-VIFPVBQESA-N
MW172.23 g/mol
LogP2.92
Rot. Bonds

About (6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one

(6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one (PubChem CID 130653450) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is (6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name(6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one
PubChem CID130653450
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name(6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one
SMILESC[C@H]1CC=Cc2ccccc2C1=O
InChIInChI=1S/C12H12O/c1-9-5-4-7-10-6-2-3-8-11(10)12(9)13/h2-4,6-9H,5H2,1H3/t9-/m0/s1
InChIKeyOXLKMASSBKQGES-VIFPVBQESA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one?
The IUPAC name of (6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one (CID 130653450) is (6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one.
What is the SMILES notation for (6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one?
The canonical SMILES for (6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one is C[C@H]1CC=Cc2ccccc2C1=O.
What is the InChIKey of (6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one?
The InChIKey is OXLKMASSBKQGES-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12O/c1-9-5-4-7-10-6-2-3-8-11(10)12(9)13/h2-4,6-9H,5H2,1H3/t9-/m0/s1.
What are the key properties of (6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one?
(6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one has a molecular weight of 172.23 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one is sourced from PubChem (CID 130653450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).