(3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one

C9H13IO2 — CID 14023101

IUPAC(3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one
SMILESC=C(C)C[C@H]1C[C@@H](CI)OC1=O
InChIInChI=1S/C9H13IO2/c1-6(2)3-7-4-8(5-10)12-9(7)11/h7-8H,1,3-5H2,2H3/t7-,8-/m0/s1
InChIKeySIEQWFJWCJINSO-YUMQZZPRSA-N
MW280.11 g/mol
LogP2.32
Rot. Bonds3

About (3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one

(3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one (PubChem CID 14023101) has the molecular formula C9H13IO2 and a molecular weight of 280.11 g/mol. Its IUPAC name is (3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one
PubChem CID14023101
Molecular FormulaC9H13IO2
Molecular Weight280.11 g/mol
Exact Mass280.00
IUPAC Name(3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one
SMILESC=C(C)C[C@H]1C[C@@H](CI)OC1=O
InChIInChI=1S/C9H13IO2/c1-6(2)3-7-4-8(5-10)12-9(7)11/h7-8H,1,3-5H2,2H3/t7-,8-/m0/s1
InChIKeySIEQWFJWCJINSO-YUMQZZPRSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 52.32
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,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one?
The IUPAC name of (3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one (CID 14023101) is (3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one.
What is the SMILES notation for (3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one?
The canonical SMILES for (3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one is C=C(C)C[C@H]1C[C@@H](CI)OC1=O.
What is the InChIKey of (3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one?
The InChIKey is SIEQWFJWCJINSO-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H13IO2/c1-6(2)3-7-4-8(5-10)12-9(7)11/h7-8H,1,3-5H2,2H3/t7-,8-/m0/s1.
What are the key properties of (3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one?
(3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one has a molecular weight of 280.11 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one is sourced from PubChem (CID 14023101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).