(3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C15H17IO3 — CID 10948711

IUPAC(3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](COCc3ccccc3)C[C@@H](I)[C@@H]2O1
InChIInChI=1S/C15H17IO3/c16-13-6-11(12-7-14(17)19-15(12)13)9-18-8-10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/t11-,12-,13-,15-/m1/s1
InChIKeyCOMNSXPQUPZXGD-RGCMKSIDSA-N
MW372.20 g/mol
LogP2.96
Rot. Bonds4

About (3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 10948711) has the molecular formula C15H17IO3 and a molecular weight of 372.20 g/mol. Its IUPAC name is (3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID10948711
Molecular FormulaC15H17IO3
Molecular Weight372.20 g/mol
Exact Mass372.02
IUPAC Name(3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](COCc3ccccc3)C[C@@H](I)[C@@H]2O1
InChIInChI=1S/C15H17IO3/c16-13-6-11(12-7-14(17)19-15(12)13)9-18-8-10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/t11-,12-,13-,15-/m1/s1
InChIKeyCOMNSXPQUPZXGD-RGCMKSIDSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 52.96
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 10948711) is (3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2[C@@H](COCc3ccccc3)C[C@@H](I)[C@@H]2O1.
What is the InChIKey of (3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is COMNSXPQUPZXGD-RGCMKSIDSA-N. The full InChI is InChI=1S/C15H17IO3/c16-13-6-11(12-7-14(17)19-15(12)13)9-18-8-10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/t11-,12-,13-,15-/m1/s1.
What are the key properties of (3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 372.20 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aR)-6-iodo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 10948711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).