(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one

C13H16O5 — CID 2057012

IUPAC(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
SMILESCCCO[C@H]1OC(=O)c2c1ccc(OC)c2OC
InChIInChI=1S/C13H16O5/c1-4-7-17-13-8-5-6-9(15-2)11(16-3)10(8)12(14)18-13/h5-6,13H,4,7H2,1-3H3/t13-/m0/s1
InChIKeyDYBVVSHEQOSTBT-ZDUSSCGKSA-N
MW252.27 g/mol
LogP2.30
Rot. Bonds5

About (3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one

(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one (PubChem CID 2057012) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
PubChem CID2057012
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
SMILESCCCO[C@H]1OC(=O)c2c1ccc(OC)c2OC
InChIInChI=1S/C13H16O5/c1-4-7-17-13-8-5-6-9(15-2)11(16-3)10(8)12(14)18-13/h5-6,13H,4,7H2,1-3H3/t13-/m0/s1
InChIKeyDYBVVSHEQOSTBT-ZDUSSCGKSA-N
XLogP2.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057011
(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
CID 692411
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 4763424
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2863991
4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate
CID 163117451
(3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 950529
[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium
CID 7657828
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565

Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one (CID 2057012) is (3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one is CCCO[C@H]1OC(=O)c2c1ccc(OC)c2OC.
What is the InChIKey of (3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one?
The InChIKey is DYBVVSHEQOSTBT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-7-17-13-8-5-6-9(15-2)11(16-3)10(8)12(14)18-13/h5-6,13H,4,7H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one?
(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one has a molecular weight of 252.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 2057012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).