(3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one

C8H9IO2 — CID 11780361

IUPAC(3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
SMILESO=C1O[C@H]2CCC[C@H]2/C1=C\I
InChIInChI=1S/C8H9IO2/c9-4-6-5-2-1-3-7(5)11-8(6)10/h4-5,7H,1-3H2/b6-4+/t5-,7-/m0/s1
InChIKeyUCGPWZGPYXARKX-PBFHFMIUSA-N
MW264.06 g/mol
LogP2.03
Rot. Bonds

About (3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one

(3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one (PubChem CID 11780361) has the molecular formula C8H9IO2 and a molecular weight of 264.06 g/mol. Its IUPAC name is (3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
PubChem CID11780361
Molecular FormulaC8H9IO2
Molecular Weight264.06 g/mol
Exact Mass263.96
IUPAC Name(3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
SMILESO=C1O[C@H]2CCC[C@H]2/C1=C\I
InChIInChI=1S/C8H9IO2/c9-4-6-5-2-1-3-7(5)11-8(6)10/h4-5,7H,1-3H2/b6-4+/t5-,7-/m0/s1
InChIKeyUCGPWZGPYXARKX-PBFHFMIUSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.06
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3Z)-3-(2,2,2-trifluoroethylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 10376158
(3E)-3-(1,1,1-trifluoropropan-2-ylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 10262886
3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one
CID 14543194
(1S,8S)-9-oxabicyclo[6.2.0]decan-10-one
CID 101405571
(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one
CID 101342521
(1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one
CID 28765601
(1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one
CID 177410981
(3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one
CID 15866740
8-amino-6-oxabicyclo[3.2.1]octan-7-one
CID 72998660
(2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
CID 165380998
(3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one
CID 71528693
(1R,2S,5R,6S)-10-oxatricyclo[4.3.2.12,5]dodecan-11-one
CID 10352283

Frequently Asked Questions

What is the IUPAC name of (3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The IUPAC name of (3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one (CID 11780361) is (3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The canonical SMILES for (3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one is O=C1O[C@H]2CCC[C@H]2/C1=C\I.
What is the InChIKey of (3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The InChIKey is UCGPWZGPYXARKX-PBFHFMIUSA-N. The full InChI is InChI=1S/C8H9IO2/c9-4-6-5-2-1-3-7(5)11-8(6)10/h4-5,7H,1-3H2/b6-4+/t5-,7-/m0/s1.
What are the key properties of (3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
(3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one has a molecular weight of 264.06 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,6aS)-3-(iodomethylidene)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one is sourced from PubChem (CID 11780361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).