(3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one

C12H16O4 — CID 5321251

IUPAC(3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)C2=C1CC[C@H](O)[C@@H]2O
InChIInChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11-/m0/s1
InChIKeyDQNGMIQSXNGHOA-RCBCECLLSA-N
MW224.26 g/mol
LogP1.04
Rot. Bonds2

About (3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one

(3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 5321251) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID5321251
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)C2=C1CC[C@H](O)[C@@H]2O
InChIInChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11-/m0/s1
InChIKeyDQNGMIQSXNGHOA-RCBCECLLSA-N
XLogP1.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one 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

Npc328428
CID 5316704
rel-(6R,7R,Z)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one
CID 13965087
Senkyunolide I
CID 11521428
(3R,6S,7S)-3-Butyl-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one
CID 24121290
Senkyunolide N
CID 15138552
(1aR,2R,5R,6R,6aS)-5-Hexyl-2,5,6,6a-tetrahydro-2,6-dihydroxyoxireno(f)isobenzofuran-3(1aH)-one
CID 3009420
(3E,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
CID 10036566
Massarilactone B
CID 10105097
Senkyunolide H
CID 13965088
Senkyunolide S
CID 101686926
6-Hydroxy-7-methoxydihydroligustilide
CID 44575249
Isoaigialone B
CID 132489987

Frequently Asked Questions

What is the IUPAC name of (3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one (CID 5321251) is (3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one is CCC/C=C1\OC(=O)C2=C1CC[C@H](O)[C@@H]2O.
What is the InChIKey of (3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is DQNGMIQSXNGHOA-RCBCECLLSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11-/m0/s1.
What are the key properties of (3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one?
(3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 224.26 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 5321251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).