(3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate

C13H9O7- — CID 7076726

IUPAC(3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate
SMILESO=C([O-])C1=C(CO)O[C@]2(O)c3ccccc3C(=O)[C@@]12O
InChIInChI=1S/C13H10O7/c14-5-8-9(11(16)17)12(18)10(15)6-3-1-2-4-7(6)13(12,19)20-8/h1-4,14,18-19H,5H2,(H,16,17)/p-1/t12-,13+/m0/s1
InChIKeyLCIVSOVUGDIACQ-QWHCGFSZSA-M
MW277.21 g/mol
LogP-2.21
Rot. Bonds2

About (3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate

(3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate (PubChem CID 7076726) has the molecular formula C13H9O7- and a molecular weight of 277.21 g/mol. Its IUPAC name is (3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate.

Molecular Properties

Compound Name(3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate
PubChem CID7076726
Molecular FormulaC13H9O7-
Molecular Weight277.21 g/mol
Exact Mass277.04
IUPAC Name(3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate
SMILESO=C([O-])C1=C(CO)O[C@]2(O)c3ccccc3C(=O)[C@@]12O
InChIInChI=1S/C13H10O7/c14-5-8-9(11(16)17)12(18)10(15)6-3-1-2-4-7(6)13(12,19)20-8/h1-4,14,18-19H,5H2,(H,16,17)/p-1/t12-,13+/m0/s1
InChIKeyLCIVSOVUGDIACQ-QWHCGFSZSA-M
XLogP-2.21
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 5-2.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione
CID 139080806
ethyl 3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate
CID 2828335
ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate
CID 40500350
(4bS,9bS)-4b,9b-dihydroxy-7,7-dimethyl-6,8-dihydroindeno[1,2-b][1]benzofuran-9,10-dione
CID 928506
6-tert-butyl-4b,9b-dihydroxyindeno[1,2-b][1]benzofuran-10-one
CID 71488536
4b,9b-dihydroxy-7,8,9-trimethylindeno[1,2-b][1]benzofuran-10-one
CID 71488537
2,2,3,3-tetrahydroxyinden-1-one
CID 141431232
9b-chloro-4b-hydroxy-6,8-di(propan-2-yl)indeno[1,2-b][1]benzofuran-10-one
CID 86716887
1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid
CID 609537
9b-(benzenesulfonylmethyl)-8-bromo-4b-hydroxyindeno[1,2-b][1]benzofuran-10-one
CID 132544704
(4bR,9bR)-9b-hydroxy-4b,9-dimethoxyindeno[1,2-b][1]benzofuran-10-one
CID 11426497
3-hydroxy-3-phenyl-2-benzofuran-1-one
CID 12677389

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate?
The IUPAC name of (3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate (CID 7076726) is (3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate.
What is the SMILES notation for (3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate?
The canonical SMILES for (3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate is O=C([O-])C1=C(CO)O[C@]2(O)c3ccccc3C(=O)[C@@]12O.
What is the InChIKey of (3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate?
The InChIKey is LCIVSOVUGDIACQ-QWHCGFSZSA-M. The full InChI is InChI=1S/C13H10O7/c14-5-8-9(11(16)17)12(18)10(15)6-3-1-2-4-7(6)13(12,19)20-8/h1-4,14,18-19H,5H2,(H,16,17)/p-1/t12-,13+/m0/s1.
What are the key properties of (3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate?
(3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate has a molecular weight of 277.21 g/mol, XLogP of -2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylate is sourced from PubChem (CID 7076726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).