(4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C9H13IO2 — CID 134854891

IUPAC(4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C(CC[C@H]2CCI)O1
InChIInChI=1S/C9H13IO2/c10-4-3-6-1-2-8-7(6)5-9(11)12-8/h6-8H,1-5H2/t6-,7?,8?/m0/s1
InChIKeyQYQKHGQIHKFJMK-KKMMWDRVSA-N
MW280.11 g/mol
LogP2.15
Rot. Bonds2

About (4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 134854891) has the molecular formula C9H13IO2 and a molecular weight of 280.11 g/mol. Its IUPAC name is (4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID134854891
Molecular FormulaC9H13IO2
Molecular Weight280.11 g/mol
Exact Mass280.00
IUPAC Name(4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C(CC[C@H]2CCI)O1
InChIInChI=1S/C9H13IO2/c10-4-3-6-1-2-8-7(6)5-9(11)12-8/h6-8H,1-5H2/t6-,7?,8?/m0/s1
InChIKeyQYQKHGQIHKFJMK-KKMMWDRVSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 (4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aS,6aS)-Hexahydro-2H-cyclopenta(b)furan-2-one
CID 10351704
hexahydro-2H-cyclopenta[b]furan-2-one
CID 11665410
(3aR,6aR)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12282107
5-Oxatricyclo[4.2.1.03,9]nonan-4-one
CID 12820553
(3S,3aS,6aS)-3-ethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139265863
(3R,3aS,6aS)-3-ethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139265865
(3aR,4R,5R,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59065315
(3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59956908
1,4-Dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 12313276
(3aS,6R,6aR)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10988749
(3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11207476
2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde
CID 11400998

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 134854891) is (4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1CC2C(CC[C@H]2CCI)O1.
What is the InChIKey of (4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is QYQKHGQIHKFJMK-KKMMWDRVSA-N. The full InChI is InChI=1S/C9H13IO2/c10-4-3-6-1-2-8-7(6)5-9(11)12-8/h6-8H,1-5H2/t6-,7?,8?/m0/s1.
What are the key properties of (4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 280.11 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 134854891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).