2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

C15H20O5 — CID 71468435

IUPAC2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESCc1cc(=O)c(O)c(O)c2c1CC(C(C)(O)CO)CC2
InChIInChI=1S/C15H20O5/c1-8-5-12(17)14(19)13(18)10-4-3-9(6-11(8)10)15(2,20)7-16/h5,9,16,20H,3-4,6-7H2,1-2H3,(H2,17,18,19)
InChIKeyVBRNVFHHLOAMBR-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.61
Rot. Bonds2

About 2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (PubChem CID 71468435) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
PubChem CID71468435
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESCc1cc(=O)c(O)c(O)c2c1CC(C(C)(O)CO)CC2
InChIInChI=1S/C15H20O5/c1-8-5-12(17)14(19)13(18)10-4-3-9(6-11(8)10)15(2,20)7-16/h5,9,16,20H,3-4,6-7H2,1-2H3,(H2,17,18,19)
InChIKeyVBRNVFHHLOAMBR-UHFFFAOYSA-N
XLogP0.61
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-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
5,6-Dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
CID 5275923
5,7-Dihydroxy-2-(1-hydroxy-ethyl)-9-methyl-1,2,3,4-tetrahydrobenzocyclohepten-6-one
CID 53362216
5,6-Dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
CID 71468573
5,6-Dihydroxy-9-methyl-2-(2-methyloxiran-2-yl)-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
CID 73835253
5,6-Dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
CID 89197466
5,6-Dihydroxy-2-(2-hydroxyhexan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
CID 90378979
5,6-Dihydroxy-2-(2-hydroxybutan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
CID 90378983
5,6-Dihydroxy-2,9-dimethyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
CID 144474202
5,6-Dihydroxy-2,9-dimethyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2-methyloxirane
CID 144474205
5,6-Dihydroxy-2,9-dimethyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2-methylpropan-1-ol
CID 144474206

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The IUPAC name of 2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (CID 71468435) is 2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.
What is the SMILES notation for 2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The canonical SMILES for 2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is Cc1cc(=O)c(O)c(O)c2c1CC(C(C)(O)CO)CC2.
What is the InChIKey of 2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The InChIKey is VBRNVFHHLOAMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-8-5-12(17)14(19)13(18)10-4-3-9(6-11(8)10)15(2,20)7-16/h5,9,16,20H,3-4,6-7H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one has a molecular weight of 280.32 g/mol, XLogP of 0.61, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 71468435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).