(3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one

C12H17IO3 — CID 146233693

IUPAC(3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
SMILESCC(=O)C[C@H]1CCC[C@H]2CC(=O)O[C@@]12CI
InChIInChI=1S/C12H17IO3/c1-8(14)5-9-3-2-4-10-6-11(15)16-12(9,10)7-13/h9-10H,2-7H2,1H3/t9-,10+,12+/m1/s1
InChIKeyNKYLZCNSVSYROU-SCVCMEIPSA-N
MW336.17 g/mol
LogP2.50
Rot. Bonds3

About (3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one

(3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one (PubChem CID 146233693) has the molecular formula C12H17IO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is (3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
PubChem CID146233693
Molecular FormulaC12H17IO3
Molecular Weight336.17 g/mol
Exact Mass336.02
IUPAC Name(3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
SMILESCC(=O)C[C@H]1CCC[C@H]2CC(=O)O[C@@]12CI
InChIInChI=1S/C12H17IO3/c1-8(14)5-9-3-2-4-10-6-11(15)16-12(9,10)7-13/h9-10H,2-7H2,1H3/t9-,10+,12+/m1/s1
InChIKeyNKYLZCNSVSYROU-SCVCMEIPSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one with MolForge

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Related Compounds

1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one
CID 174871350
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1-(2,2-dimethyloxan-3-yl)propan-2-one
CID 14027507
1-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one
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trans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde
CID 131122718
(4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one
CID 162402473
1-(5-oxaspiro[2.3]hexan-2-yl)propan-2-one
CID 84648509
4-(2-oxopropyl)azetidin-2-one
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(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one
CID 102001925
6a-tert-butyl-3a,4-dihydro-3H-furo[2,3-b]furan-2,5-dione
CID 138967150
10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
CID 122443649

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one (CID 146233693) is (3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one is CC(=O)C[C@H]1CCC[C@H]2CC(=O)O[C@@]12CI.
What is the InChIKey of (3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The InChIKey is NKYLZCNSVSYROU-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H17IO3/c1-8(14)5-9-3-2-4-10-6-11(15)16-12(9,10)7-13/h9-10H,2-7H2,1H3/t9-,10+,12+/m1/s1.
What are the key properties of (3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
(3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one has a molecular weight of 336.17 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 146233693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).