(3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one

C8H11IO2 — CID 135028019

IUPAC(3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1C[C@H](CI)OC1=O
InChIInChI=1S/C8H11IO2/c1-2-3-6-4-7(5-9)11-8(6)10/h2,6-7H,1,3-5H2/t6-,7+/m0/s1
InChIKeyOWWOXHOICBYQHY-NKWVEPMBSA-N
MW266.08 g/mol
LogP1.93
Rot. Bonds3

About (3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one

(3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one (PubChem CID 135028019) has the molecular formula C8H11IO2 and a molecular weight of 266.08 g/mol. Its IUPAC name is (3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one
PubChem CID135028019
Molecular FormulaC8H11IO2
Molecular Weight266.08 g/mol
Exact Mass265.98
IUPAC Name(3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1C[C@H](CI)OC1=O
InChIInChI=1S/C8H11IO2/c1-2-3-6-4-7(5-9)11-8(6)10/h2,6-7H,1,3-5H2/t6-,7+/m0/s1
InChIKeyOWWOXHOICBYQHY-NKWVEPMBSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one?
The IUPAC name of (3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one (CID 135028019) is (3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one.
What is the SMILES notation for (3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one?
The canonical SMILES for (3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one is C=CC[C@H]1C[C@H](CI)OC1=O.
What is the InChIKey of (3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one?
The InChIKey is OWWOXHOICBYQHY-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H11IO2/c1-2-3-6-4-7(5-9)11-8(6)10/h2,6-7H,1,3-5H2/t6-,7+/m0/s1.
What are the key properties of (3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one?
(3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one has a molecular weight of 266.08 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(iodomethyl)-3-prop-2-enyloxolan-2-one is sourced from PubChem (CID 135028019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).