(3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one

C14H23IO2 — CID 10360485

IUPAC(3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one
SMILESC/C=C/[C@@H](CC)[C@@H]1C(=O)O[C@@H]([C@H](C)I)[C@H]1CC
InChIInChI=1S/C14H23IO2/c1-5-8-10(6-2)12-11(7-3)13(9(4)15)17-14(12)16/h5,8-13H,6-7H2,1-4H3/b8-5+/t9-,10+,11-,12-,13-/m0/s1
InChIKeyRUDXDFSHFHNEGX-RTSBFPPASA-N
MW350.24 g/mol
LogP3.98
Rot. Bonds5

About (3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one

(3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one (PubChem CID 10360485) has the molecular formula C14H23IO2 and a molecular weight of 350.24 g/mol. Its IUPAC name is (3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one
PubChem CID10360485
Molecular FormulaC14H23IO2
Molecular Weight350.24 g/mol
Exact Mass350.07
IUPAC Name(3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one
SMILESC/C=C/[C@@H](CC)[C@@H]1C(=O)O[C@@H]([C@H](C)I)[C@H]1CC
InChIInChI=1S/C14H23IO2/c1-5-8-10(6-2)12-11(7-3)13(9(4)15)17-14(12)16/h5,8-13H,6-7H2,1-4H3/b8-5+/t9-,10+,11-,12-,13-/m0/s1
InChIKeyRUDXDFSHFHNEGX-RTSBFPPASA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.98
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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Related Compounds

3-butan-2-yl-4-oxooxetane-2-carbaldehyde
CID 130035577
(3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one
CID 91236556
3-ethyloxiran-2-one
CID 21297762
3-pent-1-en-3-yl-4-propan-2-yloxolane-2,5-dione
CID 129141059
4-(1-hydroxyethyl)-3-propyloxetan-2-one
CID 139924529
methylcyclobutane;(Z)-4-methylhex-2-ene
CID 142208255
5-(1-iodoethyl)oxolan-2-one
CID 101198694
3,4-di(butan-2-yl)oxolane-2,5-dione
CID 126576326
3-[(E)-hept-4-en-3-yl]oxolane-2,5-dione
CID 22979801
(3S,4E)-3-ethylhexa-1,4-diene
CID 163087431
(4R,5R)-4-hydroxy-5-[(1R)-1-iodoethyl]oxolan-2-one
CID 134989575
(3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one
CID 10849462

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one?
The IUPAC name of (3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one (CID 10360485) is (3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one?
The canonical SMILES for (3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one is C/C=C/[C@@H](CC)[C@@H]1C(=O)O[C@@H]([C@H](C)I)[C@H]1CC.
What is the InChIKey of (3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one?
The InChIKey is RUDXDFSHFHNEGX-RTSBFPPASA-N. The full InChI is InChI=1S/C14H23IO2/c1-5-8-10(6-2)12-11(7-3)13(9(4)15)17-14(12)16/h5,8-13H,6-7H2,1-4H3/b8-5+/t9-,10+,11-,12-,13-/m0/s1.
What are the key properties of (3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one?
(3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one has a molecular weight of 350.24 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-ethyl-3-[(E,3R)-hex-4-en-3-yl]-5-[(1S)-1-iodoethyl]oxolan-2-one is sourced from PubChem (CID 10360485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).