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

C13H18O4 — CID 162960675

IUPAC(3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESCCCC/C=C1\OC(=O)C2=C1CC[C@H](O)[C@@H]2O
InChIInChI=1S/C13H18O4/c1-2-3-4-5-10-8-6-7-9(14)12(15)11(8)13(16)17-10/h5,9,12,14-15H,2-4,6-7H2,1H3/b10-5-/t9-,12-/m0/s1
InChIKeyRPQMMYCOKKAFTQ-WSDNMOEQSA-N
MW238.28 g/mol
LogP1.43
Rot. Bonds3

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

(3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 162960675) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID162960675
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESCCCC/C=C1\OC(=O)C2=C1CC[C@H](O)[C@@H]2O
InChIInChI=1S/C13H18O4/c1-2-3-4-5-10-8-6-7-9(14)12(15)11(8)13(16)17-10/h5,9,12,14-15H,2-4,6-7H2,1H3/b10-5-/t9-,12-/m0/s1
InChIKeyRPQMMYCOKKAFTQ-WSDNMOEQSA-N
XLogP1.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one (CID 162960675) is (3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one is CCCC/C=C1\OC(=O)C2=C1CC[C@H](O)[C@@H]2O.
What is the InChIKey of (3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is RPQMMYCOKKAFTQ-WSDNMOEQSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-3-4-5-10-8-6-7-9(14)12(15)11(8)13(16)17-10/h5,9,12,14-15H,2-4,6-7H2,1H3/b10-5-/t9-,12-/m0/s1.
What are the key properties of (3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one?
(3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 238.28 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 162960675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).