(3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C9H14O3 — CID 12516746

IUPAC(3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESO=C1O[C@H]2CCCC[C@@H]2C1CO
InChIInChI=1S/C9H14O3/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h6-8,10H,1-5H2/t6-,7?,8+/m1/s1
InChIKeyROQSSNSGUOLEPR-QUFPSDLASA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds1

About (3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

(3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 12516746) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID12516746
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESO=C1O[C@H]2CCCC[C@@H]2C1CO
InChIInChI=1S/C9H14O3/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h6-8,10H,1-5H2/t6-,7?,8+/m1/s1
InChIKeyROQSSNSGUOLEPR-QUFPSDLASA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92860709
(3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
CID 57462564
5-(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl)pentanimidamide
CID 74997575
(3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
CID 13466804
(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one
CID 101342521
(1S,8S)-9-oxabicyclo[6.2.0]decan-10-one
CID 101405571
(1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one
CID 28765601
(1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one
CID 101453700
(3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
CID 10038682
(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254454
(3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 71472885
CID 59711439
CID 59711439

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 12516746) is (3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is O=C1O[C@H]2CCCC[C@@H]2C1CO.
What is the InChIKey of (3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is ROQSSNSGUOLEPR-QUFPSDLASA-N. The full InChI is InChI=1S/C9H14O3/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h6-8,10H,1-5H2/t6-,7?,8+/m1/s1.
What are the key properties of (3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 12516746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).