3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione

C12H14O4 — CID 131700110

IUPAC3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione
SMILESCC1(O)C(=O)C=C2CCCCC(=O)C2=C1O
InChIInChI=1S/C12H14O4/c1-12(16)9(14)6-7-4-2-3-5-8(13)10(7)11(12)15/h6,15-16H,2-5H2,1H3
InChIKeyHSIACKSXJRPLHO-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.20
Rot. Bonds

About 3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione

3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione (PubChem CID 131700110) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione.

Molecular Properties

Compound Name3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione
PubChem CID131700110
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione
SMILESCC1(O)C(=O)C=C2CCCCC(=O)C2=C1O
InChIInChI=1S/C12H14O4/c1-12(16)9(14)6-7-4-2-3-5-8(13)10(7)11(12)15/h6,15-16H,2-5H2,1H3
InChIKeyHSIACKSXJRPLHO-UHFFFAOYSA-N
XLogP1.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R,Z)-2-hydroxy-6-(1-hydroxy-3-methylbutylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700081
(Z)-2-hydroxy-6-(1-hydroxy-3-methylbutylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700086
(R)-2,9-dihydroxy-2-methyl-5,6,7,8-tetrahydro-1H-benzo[7]annulene-1,3(2H)-dione
CID 131700109
(R,Z)-2-hydroxy-6-(1-hydroxyethylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700122
(Z)-2-hydroxy-6-(1-hydroxypentylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700125
(Z)-2-hydroxy-6-(1-hydroxyethylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700126
(R,Z)-2-hydroxy-6-(1-hydroxypentylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700127
3,5,6-Trihydroxy-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
CID 71331267

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione?
The IUPAC name of 3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione (CID 131700110) is 3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione.
What is the SMILES notation for 3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione?
The canonical SMILES for 3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione is CC1(O)C(=O)C=C2CCCCC(=O)C2=C1O.
What is the InChIKey of 3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione?
The InChIKey is HSIACKSXJRPLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(16)9(14)6-7-4-2-3-5-8(13)10(7)11(12)15/h6,15-16H,2-5H2,1H3.
What are the key properties of 3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione?
3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione has a molecular weight of 222.24 g/mol, XLogP of 1.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione is sourced from PubChem (CID 131700110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).