(3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one

C8H10O3 — CID 10725564

IUPAC(3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
SMILESO=C1C=C[C@@]2(O)CCO[C@H]2C1
InChIInChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8+/m0/s1
InChIKeyHSGPAWIMHOPPDA-JGVFFNPUSA-N
MW154.17 g/mol
LogP0.04
Rot. Bonds

About (3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one

(3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one (PubChem CID 10725564) has the molecular formula C8H10O3 and a molecular weight of 154.17 g/mol. Its IUPAC name is (3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
PubChem CID10725564
Molecular FormulaC8H10O3
Molecular Weight154.17 g/mol
Exact Mass154.06
IUPAC Name(3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
SMILESO=C1C=C[C@@]2(O)CCO[C@H]2C1
InChIInChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8+/m0/s1
InChIKeyHSGPAWIMHOPPDA-JGVFFNPUSA-N
XLogP0.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Halleridone
CID 10374646
6(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3a-hydroxy-
CID 146831
1-Oxo-4-hydroxy-2-en-4-ethylcyclohexa-5,8-olide
CID 85844078
(3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 138113864
(1R,5R,10S,14R)-5,14-dihydroxy-2,11-dioxatricyclo[12.4.0.05,10]octadeca-6,15-diene-8,17-dione
CID 163027838
methyl 2-[(1R,6S)-1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl]acetate
CID 163062008
(3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 46191819
Senecio lactone
CID 92469142
(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 102527709
(4R,5S)-5-butyl-4-(ethoxymethyl)-4-hydroxycyclopent-2-en-1-one
CID 132606396
(3S,Z)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-3,3a,7,7a-tetrahydrobenzofuran-4(2H)-one
CID 139207517
(4aS,7aR)-4a-hydroxy-2,3,4,7a-tetrahydrocyclopenta[b]pyran-7-one
CID 10773179

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The IUPAC name of (3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one (CID 10725564) is (3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one.
What is the SMILES notation for (3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The canonical SMILES for (3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one is O=C1C=C[C@@]2(O)CCO[C@H]2C1.
What is the InChIKey of (3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The InChIKey is HSGPAWIMHOPPDA-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8+/m0/s1.
What are the key properties of (3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
(3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one has a molecular weight of 154.17 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one is sourced from PubChem (CID 10725564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).