(3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

C11H15IO2 — CID 132525044

IUPAC(3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=CC[C@H]1CC[C@H]2CC(=O)O[C@@]12CI
InChIInChI=1S/C11H15IO2/c1-2-3-8-4-5-9-6-10(13)14-11(8,9)7-12/h2,8-9H,1,3-7H2/t8-,9-,11-/m0/s1
InChIKeyVJJBCCNSGRVKKJ-QXEWZRGKSA-N
MW306.14 g/mol
LogP2.71
Rot. Bonds3

About (3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 132525044) has the molecular formula C11H15IO2 and a molecular weight of 306.14 g/mol. Its IUPAC name is (3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID132525044
Molecular FormulaC11H15IO2
Molecular Weight306.14 g/mol
Exact Mass306.01
IUPAC Name(3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=CC[C@H]1CC[C@H]2CC(=O)O[C@@]12CI
InChIInChI=1S/C11H15IO2/c1-2-3-8-4-5-9-6-10(13)14-11(8,9)7-12/h2,8-9H,1,3-7H2/t8-,9-,11-/m0/s1
InChIKeyVJJBCCNSGRVKKJ-QXEWZRGKSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 52.71
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,7R,7aS)-7a-(iodomethyl)-7-(2-oxopropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
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4-prop-2-enyloxan-2-one
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8-prop-2-enyl-1-oxaspiro[4.5]decan-2-one
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(5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
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CID 122443649
1,1-dimethyl-2-prop-2-enylcyclopropane
CID 534921
1-oxido-4-prop-2-enylazetidin-2-one
CID 88721665
(2S,5S,8S)-8-methyl-2-prop-2-enyl-6-oxa-1-azabicyclo[3.2.1]octan-7-one
CID 10997651
3-(iodomethyl)-4-prop-2-enyl-1,3-oxazolidin-2-one
CID 142625411
5-prop-2-enyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
CID 102583315
3,3-dimethyl-5-prop-2-enylcyclohexan-1-one
CID 130030499
5-methyl-4-prop-2-enyloxolan-2-one
CID 14489431

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 132525044) is (3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is C=CC[C@H]1CC[C@H]2CC(=O)O[C@@]12CI.
What is the InChIKey of (3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is VJJBCCNSGRVKKJ-QXEWZRGKSA-N. The full InChI is InChI=1S/C11H15IO2/c1-2-3-8-4-5-9-6-10(13)14-11(8,9)7-12/h2,8-9H,1,3-7H2/t8-,9-,11-/m0/s1.
What are the key properties of (3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 306.14 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-6a-(iodomethyl)-6-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 132525044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).