(5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate

C12H13O- — CID 164667977

IUPAC(5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate
SMILESC[C@@H]1CC=Cc2ccccc2[C@H]1[O-]
InChIInChI=1S/C12H13O/c1-9-5-4-7-10-6-2-3-8-11(10)12(9)13/h2-4,6-9,12H,5H2,1H3/q-1/t9-,12+/m1/s1
InChIKeyRPZLJTYWUSNEOF-SKDRFNHKSA-N
MW173.24 g/mol
LogP2.14
Rot. Bonds

About (5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate

(5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate (PubChem CID 164667977) has the molecular formula C12H13O- and a molecular weight of 173.24 g/mol. Its IUPAC name is (5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate.

Molecular Properties

Compound Name(5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate
PubChem CID164667977
Molecular FormulaC12H13O-
Molecular Weight173.24 g/mol
Exact Mass173.10
IUPAC Name(5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate
SMILESC[C@@H]1CC=Cc2ccccc2[C@H]1[O-]
InChIInChI=1S/C12H13O/c1-9-5-4-7-10-6-2-3-8-11(10)12(9)13/h2-4,6-9,12H,5H2,1H3/q-1/t9-,12+/m1/s1
InChIKeyRPZLJTYWUSNEOF-SKDRFNHKSA-N
XLogP2.14
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one
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1-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene
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4-chlorophenol;1,2-dihydronaphthalen-1-ol
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CID 19043208
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CID 156719082

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate?
The IUPAC name of (5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate (CID 164667977) is (5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate.
What is the SMILES notation for (5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate?
The canonical SMILES for (5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate is C[C@@H]1CC=Cc2ccccc2[C@H]1[O-].
What is the InChIKey of (5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate?
The InChIKey is RPZLJTYWUSNEOF-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H13O/c1-9-5-4-7-10-6-2-3-8-11(10)12(9)13/h2-4,6-9,12H,5H2,1H3/q-1/t9-,12+/m1/s1.
What are the key properties of (5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate?
(5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate has a molecular weight of 173.24 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate is sourced from PubChem (CID 164667977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).