(1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid

C12H18O7 — CID 725319

IUPAC(1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid
SMILESCO[C@H]1[C@H](OC)[C@@H](OC)C[C@@H]2C(=O)O[C@H](C(=O)O)[C@@H]12
InChIInChI=1S/C12H18O7/c1-16-6-4-5-7(9(18-3)8(6)17-2)10(11(13)14)19-12(5)15/h5-10H,4H2,1-3H3,(H,13,14)/t5-,6-,7+,8+,9+,10-/m0/s1
InChIKeyLEIAHOOEPZPKFU-JAJCVEGXSA-N
MW274.27 g/mol
LogP-0.32
Rot. Bonds4

About (1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid

(1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid (PubChem CID 725319) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is (1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid
PubChem CID725319
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name(1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid
SMILESCO[C@H]1[C@H](OC)[C@@H](OC)C[C@@H]2C(=O)O[C@H](C(=O)O)[C@@H]12
InChIInChI=1S/C12H18O7/c1-16-6-4-5-7(9(18-3)8(6)17-2)10(11(13)14)19-12(5)15/h5-10H,4H2,1-3H3,(H,13,14)/t5-,6-,7+,8+,9+,10-/m0/s1
InChIKeyLEIAHOOEPZPKFU-JAJCVEGXSA-N
XLogP-0.32
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid 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

Lactinolide
CID 14336593
(1S,2R,3S,4S,5S)-5-butoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 172446597
(3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylhexahydro-2H-spiro-(benzofuran-3,2'-oxiran)-2-one
CID 71655105
(6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzouran-2-one
CID 139588648
1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzouran-2-yl]-3-methylbutan-1-one
CID 146684382
Methyl (3aR,5R,7R,7aS)-hexahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 165341664
3,4,5-Trimethoxy-9-oxo-8-oxabicyclo[4.3.0]nonane-7-carboxylic acid
CID 3818645
5,6-Dihydroxy-perhydroisobenzofuranon
CID 14027440
(5S,6R,7R)-6,7-dihydroxy-6-methyl-1-oxaspiro[4.5]decan-2-one
CID 71665815
methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 135043613
[(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate
CID 10106434
(3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one
CID 10955371

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid?
The IUPAC name of (1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid (CID 725319) is (1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid.
What is the SMILES notation for (1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid?
The canonical SMILES for (1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid is CO[C@H]1[C@H](OC)[C@@H](OC)C[C@@H]2C(=O)O[C@H](C(=O)O)[C@@H]12.
What is the InChIKey of (1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid?
The InChIKey is LEIAHOOEPZPKFU-JAJCVEGXSA-N. The full InChI is InChI=1S/C12H18O7/c1-16-6-4-5-7(9(18-3)8(6)17-2)10(11(13)14)19-12(5)15/h5-10H,4H2,1-3H3,(H,13,14)/t5-,6-,7+,8+,9+,10-/m0/s1.
What are the key properties of (1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid?
(1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid has a molecular weight of 274.27 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid is sourced from PubChem (CID 725319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).