(3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one

C16H24O5 — CID 162400160

IUPAC(3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one
SMILESCCCCC[C@@H]1C(=O)OC2=C1C=C(OC)C(OC)C2OC
InChIInChI=1S/C16H24O5/c1-5-6-7-8-10-11-9-12(18-2)14(19-3)15(20-4)13(11)21-16(10)17/h9-10,14-15H,5-8H2,1-4H3/t10-,14?,15?/m0/s1
InChIKeySISGFMMWXZBWSB-ISAOAKOHSA-N
MW296.36 g/mol
LogP2.57
Rot. Bonds7

About (3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one

(3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one (PubChem CID 162400160) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one
PubChem CID162400160
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one
SMILESCCCCC[C@@H]1C(=O)OC2=C1C=C(OC)C(OC)C2OC
InChIInChI=1S/C16H24O5/c1-5-6-7-8-10-11-9-12(18-2)14(19-3)15(20-4)13(11)21-16(10)17/h9-10,14-15H,5-8H2,1-4H3/t10-,14?,15?/m0/s1
InChIKeySISGFMMWXZBWSB-ISAOAKOHSA-N
XLogP2.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,6-O,O-diacetylbritannilactone [M+H]+
CID 25018669
Acetic acid (4S)-4-[(3aR)-2-oxo-3-methylene-4alpha-acetoxy-6-methyl-2,3,3aalpha,4,7,7aalpha-hexahydrobenzofuran-5-yl]pentyl ester
CID 56601800
1,6-O,O-Diacetylbritannilactone
CID 10360513
[(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate
CID 164613149
Ficipyrone B
CID 139584738
ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 135057682
methyl (3R,3aS)-3-methoxy-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 135058395
ethyl (3R,3aS,4S)-3-methoxy-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 135059663
ethyl (3R,3aR,13Z)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate
CID 11209107
ethyl (3R,3aR,13E)-3-methoxy-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate
CID 11266900
1-O-Acetyl-6-O-isobutyrylbritannilactone
CID 75528892
methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate
CID 162907295

Frequently Asked Questions

What is the IUPAC name of (3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one?
The IUPAC name of (3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one (CID 162400160) is (3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one is CCCCC[C@@H]1C(=O)OC2=C1C=C(OC)C(OC)C2OC.
What is the InChIKey of (3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one?
The InChIKey is SISGFMMWXZBWSB-ISAOAKOHSA-N. The full InChI is InChI=1S/C16H24O5/c1-5-6-7-8-10-11-9-12(18-2)14(19-3)15(20-4)13(11)21-16(10)17/h9-10,14-15H,5-8H2,1-4H3/t10-,14?,15?/m0/s1.
What are the key properties of (3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one?
(3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one has a molecular weight of 296.36 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,6,7-trimethoxy-3-pentyl-6,7-dihydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 162400160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).