(7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C9H13IO2 — CID 132933654

IUPAC(7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC1CC[C@@H](I)C2OC(=O)CC12
InChIInChI=1S/C9H13IO2/c1-5-2-3-7(10)9-6(5)4-8(11)12-9/h5-7,9H,2-4H2,1H3/t5?,6?,7-,9?/m1/s1
InChIKeyAINQRSMIIHSQII-WVUHZJBPSA-N
MW280.11 g/mol
LogP2.15
Rot. Bonds

About (7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

(7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 132933654) has the molecular formula C9H13IO2 and a molecular weight of 280.11 g/mol. Its IUPAC name is (7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID132933654
Molecular FormulaC9H13IO2
Molecular Weight280.11 g/mol
Exact Mass280.00
IUPAC Name(7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC1CC[C@@H](I)C2OC(=O)CC12
InChIInChI=1S/C9H13IO2/c1-5-2-3-7(10)9-6(5)4-8(11)12-9/h5-7,9H,2-4H2,1H3/t5?,6?,7-,9?/m1/s1
InChIKeyAINQRSMIIHSQII-WVUHZJBPSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11207476
(3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 134964589
(1S,2R,6S,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one
CID 11040886
(1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one
CID 11435045
(1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]decan-4-one
CID 45098317
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
(5R,6S)-5-iodo-6-methyloxan-2-one
CID 134865447
2-iodo-5-methylbicyclo[4.2.2]decane
CID 167187390
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456

Frequently Asked Questions

What is the IUPAC name of (7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 132933654) is (7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is CC1CC[C@@H](I)C2OC(=O)CC12.
What is the InChIKey of (7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is AINQRSMIIHSQII-WVUHZJBPSA-N. The full InChI is InChI=1S/C9H13IO2/c1-5-2-3-7(10)9-6(5)4-8(11)12-9/h5-7,9H,2-4H2,1H3/t5?,6?,7-,9?/m1/s1.
What are the key properties of (7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 280.11 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 132933654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).