(2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one

C12H14O4 — CID 139590213

IUPAC(2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one
SMILESCc1c(O)cc2c(c1O)C(=O)[C@H](C)[C@@]2(C)O
InChIInChI=1S/C12H14O4/c1-5-8(13)4-7-9(10(5)14)11(15)6(2)12(7,3)16/h4,6,13-14,16H,1-3H3/t6-,12+/m0/s1
InChIKeyNSPXHQZWUDTFPI-PWCHPLFNSA-N
MW222.24 g/mol
LogP1.45
Rot. Bonds

About (2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one

(2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one (PubChem CID 139590213) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one.

Molecular Properties

Compound Name(2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one
PubChem CID139590213
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one
SMILESCc1c(O)cc2c(c1O)C(=O)[C@H](C)[C@@]2(C)O
InChIInChI=1S/C12H14O4/c1-5-8(13)4-7-9(10(5)14)11(15)6(2)12(7,3)16/h4,6,13-14,16H,1-3H3/t6-,12+/m0/s1
InChIKeyNSPXHQZWUDTFPI-PWCHPLFNSA-N
XLogP1.45
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one?
The IUPAC name of (2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one (CID 139590213) is (2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one.
What is the SMILES notation for (2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one?
The canonical SMILES for (2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one is Cc1c(O)cc2c(c1O)C(=O)[C@H](C)[C@@]2(C)O.
What is the InChIKey of (2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one?
The InChIKey is NSPXHQZWUDTFPI-PWCHPLFNSA-N. The full InChI is InChI=1S/C12H14O4/c1-5-8(13)4-7-9(10(5)14)11(15)6(2)12(7,3)16/h4,6,13-14,16H,1-3H3/t6-,12+/m0/s1.
What are the key properties of (2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one?
(2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one has a molecular weight of 222.24 g/mol, XLogP of 1.45, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one is sourced from PubChem (CID 139590213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).