(3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one

C10H15IO2 — CID 134989579

IUPAC(3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one
SMILESC=C[C@H](C)[C@@H]1C(=O)O[C@H](CI)[C@@H]1C
InChIInChI=1S/C10H15IO2/c1-4-6(2)9-7(3)8(5-11)13-10(9)12/h4,6-9H,1,5H2,2-3H3/t6-,7-,8+,9-/m0/s1
InChIKeyOPKNQMYHAIDSCK-MAUMQABQSA-N
MW294.13 g/mol
LogP2.42
Rot. Bonds3

About (3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one

(3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one (PubChem CID 134989579) has the molecular formula C10H15IO2 and a molecular weight of 294.13 g/mol. Its IUPAC name is (3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one
PubChem CID134989579
Molecular FormulaC10H15IO2
Molecular Weight294.13 g/mol
Exact Mass294.01
IUPAC Name(3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one
SMILESC=C[C@H](C)[C@@H]1C(=O)O[C@H](CI)[C@@H]1C
InChIInChI=1S/C10H15IO2/c1-4-6(2)9-7(3)8(5-11)13-10(9)12/h4,6-9H,1,5H2,2-3H3/t6-,7-,8+,9-/m0/s1
InChIKeyOPKNQMYHAIDSCK-MAUMQABQSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 52.42
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,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one (CID 134989579) is (3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one is C=C[C@H](C)[C@@H]1C(=O)O[C@H](CI)[C@@H]1C.
What is the InChIKey of (3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one?
The InChIKey is OPKNQMYHAIDSCK-MAUMQABQSA-N. The full InChI is InChI=1S/C10H15IO2/c1-4-6(2)9-7(3)8(5-11)13-10(9)12/h4,6-9H,1,5H2,2-3H3/t6-,7-,8+,9-/m0/s1.
What are the key properties of (3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one?
(3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one has a molecular weight of 294.13 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-[(2S)-but-3-en-2-yl]-5-(iodomethyl)-4-methyloxolan-2-one is sourced from PubChem (CID 134989579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).