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

C9H14O3 — CID 23254451

IUPAC(3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CC[C@@H](CO)C[C@@H]2O1
InChIInChI=1S/C9H14O3/c10-5-6-1-2-7-4-9(11)12-8(7)3-6/h6-8,10H,1-5H2/t6-,7+,8+/m1/s1
InChIKeyYHLXWALBBFUOQX-CSMHCCOUSA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds1

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

(3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 23254451) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID23254451
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CC[C@@H](CO)C[C@@H]2O1
InChIInChI=1S/C9H14O3/c10-5-6-1-2-7-4-9(11)12-8(7)3-6/h6-8,10H,1-5H2/t6-,7+,8+/m1/s1
InChIKeyYHLXWALBBFUOQX-CSMHCCOUSA-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 (3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one with MolForge

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Related Compounds

(3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254450
3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11665410
(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254454
3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
CID 12654980
(9aR)-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
CID 101268349
[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]methanol
CID 89195947
[(1S,7R)-4-bicyclo[5.1.0]octanyl]methanol
CID 130624155
(3aS,4R,5S,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 98113714
(3aS,4R,5S,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11084331
(4R,5S)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12940653
(3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 132544569
3,3a,4,5,7,7a-hexahydrothiopyrano[3,4-b]furan-2-one
CID 105431034

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 23254451) is (3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is O=C1C[C@@H]2CC[C@@H](CO)C[C@@H]2O1.
What is the InChIKey of (3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is YHLXWALBBFUOQX-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H14O3/c10-5-6-1-2-7-4-9(11)12-8(7)3-6/h6-8,10H,1-5H2/t6-,7+,8+/m1/s1.
What are the key properties of (3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3aS,6R,7aS)-6-(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 (3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 23254451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).