(3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one

C6H7IO3 — CID 71528693

IUPAC(3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)/C(=C\I)[C@H]1O
InChIInChI=1S/C6H7IO3/c1-3-5(8)4(2-7)6(9)10-3/h2-3,5,8H,1H3/b4-2-/t3-,5-/m0/s1
InChIKeyIYQGTBRSBXTNPT-JACXUXOOSA-N
MW254.02 g/mol
LogP0.61
Rot. Bonds

About (3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one

(3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one (PubChem CID 71528693) has the molecular formula C6H7IO3 and a molecular weight of 254.02 g/mol. Its IUPAC name is (3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one
PubChem CID71528693
Molecular FormulaC6H7IO3
Molecular Weight254.02 g/mol
Exact Mass253.94
IUPAC Name(3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)/C(=C\I)[C@H]1O
InChIInChI=1S/C6H7IO3/c1-3-5(8)4(2-7)6(9)10-3/h2-3,5,8H,1H3/b4-2-/t3-,5-/m0/s1
InChIKeyIYQGTBRSBXTNPT-JACXUXOOSA-N
XLogP0.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.02
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one?
The IUPAC name of (3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one (CID 71528693) is (3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one.
What is the SMILES notation for (3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one?
The canonical SMILES for (3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one is C[C@@H]1OC(=O)/C(=C\I)[C@H]1O.
What is the InChIKey of (3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one?
The InChIKey is IYQGTBRSBXTNPT-JACXUXOOSA-N. The full InChI is InChI=1S/C6H7IO3/c1-3-5(8)4(2-7)6(9)10-3/h2-3,5,8H,1H3/b4-2-/t3-,5-/m0/s1.
What are the key properties of (3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one?
(3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one has a molecular weight of 254.02 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one is sourced from PubChem (CID 71528693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).