(3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one

C16H22O3 — CID 53483972

IUPAC(3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one
SMILESCCCCCCCC[C@@H]1OC(=O)c2c(O)cccc21
InChIInChI=1S/C16H22O3/c1-2-3-4-5-6-7-11-14-12-9-8-10-13(17)15(12)16(18)19-14/h8-10,14,17H,2-7,11H2,1H3/t14-/m0/s1
InChIKeySUNBNRKGEMWQKP-AWEZNQCLSA-N
MW262.35 g/mol
LogP4.35
Rot. Bonds7

About (3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one

(3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one (PubChem CID 53483972) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one
PubChem CID53483972
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one
SMILESCCCCCCCC[C@@H]1OC(=O)c2c(O)cccc21
InChIInChI=1S/C16H22O3/c1-2-3-4-5-6-7-11-14-12-9-8-10-13(17)15(12)16(18)19-14/h8-10,14,17H,2-7,11H2,1H3/t14-/m0/s1
InChIKeySUNBNRKGEMWQKP-AWEZNQCLSA-N
XLogP4.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one (CID 53483972) is (3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one is CCCCCCCC[C@@H]1OC(=O)c2c(O)cccc21.
What is the InChIKey of (3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one?
The InChIKey is SUNBNRKGEMWQKP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22O3/c1-2-3-4-5-6-7-11-14-12-9-8-10-13(17)15(12)16(18)19-14/h8-10,14,17H,2-7,11H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one?
(3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one has a molecular weight of 262.35 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-hydroxy-3-octyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 53483972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).