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

C12H14O4 — CID 131700109

IUPAC(3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione
SMILESC[C@@]1(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/t12-/m1/s1
InChIKeyHSIACKSXJRPLHO-GFCCVEGCSA-N
MW222.24 g/mol
LogP1.20
Rot. Bonds

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

(3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione (PubChem CID 131700109) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione.

Molecular Properties

Compound Name(3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione
PubChem CID131700109
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione
SMILESC[C@@]1(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/t12-/m1/s1
InChIKeyHSIACKSXJRPLHO-GFCCVEGCSA-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

Analyze (3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione with MolForge

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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
2,9-dihydroxy-2-methyl-5,6,7,8-tetrahydro-1H-benzo[7]annulene-1,3(2H)-dione
CID 131700110
(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 (3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione?
The IUPAC name of (3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione (CID 131700109) is (3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione.
What is the SMILES notation for (3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione?
The canonical SMILES for (3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione is C[C@@]1(O)C(=O)C=C2CCCCC(=O)C2=C1O.
What is the InChIKey of (3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione?
The InChIKey is HSIACKSXJRPLHO-GFCCVEGCSA-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/t12-/m1/s1.
What are the key properties of (3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione?
(3S)-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 (3S)-3,4-dihydroxy-3-methyl-6,7,8,9-tetrahydrobenzo[7]annulene-2,5-dione is sourced from PubChem (CID 131700109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).