5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

C15H18O3 — CID 5275923

IUPAC5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESC=C(C)C1CCc2c(O)c(O)c(=O)cc(C)c2C1
InChIInChI=1S/C15H18O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18)
InChIKeyXZCVMNQLRNHDOD-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.45
Rot. Bonds1

About 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (PubChem CID 5275923) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
PubChem CID5275923
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESC=C(C)C1CCc2c(O)c(O)c(=O)cc(C)c2C1
InChIInChI=1S/C15H18O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18)
InChIKeyXZCVMNQLRNHDOD-UHFFFAOYSA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one with MolForge

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Related Compounds

(2s)-5,7-Dihydroxy-9-Methyl-2-(Prop-1-En-2-Yl)-1,2,3,4-Tetrahydro-6h-Benzo[7]annulen-6-One
CID 56669879
(2R)-5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
CID 5351306
5,7-Dihydroxy-2-(1-hydroxy-ethyl)-9-methyl-1,2,3,4-tetrahydrobenzocyclohepten-6-one
CID 53362216
2-Hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 5320197
beta-Thujaplicinol & Manicol
CID 5275925
6,9-dihydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one
CID 163048944
3,4-Dihydroxy-beta-damascone
CID 132278316
3,4,5-Trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one
CID 58177511
1-Ethyl-3,4,5-trihydroxy-8-propan-2-ylbenzo[7]annulen-6-one
CID 68403991
2,3-Dihydroxy-4-pentylcyclohexa-2,4-dien-1-one
CID 69731092
2-(1,2-Dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
CID 71468435
5,6-Dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
CID 71468573

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The IUPAC name of 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (CID 5275923) is 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.
What is the SMILES notation for 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The canonical SMILES for 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is C=C(C)C1CCc2c(O)c(O)c(=O)cc(C)c2C1.
What is the InChIKey of 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The InChIKey is XZCVMNQLRNHDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18).
What are the key properties of 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one has a molecular weight of 246.31 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 5275923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).