(3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one

C12H21IO2 — CID 10990947

IUPAC(3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one
SMILESCCCCCCC[C@@H]1C[C@@H](CI)OC1=O
InChIInChI=1S/C12H21IO2/c1-2-3-4-5-6-7-10-8-11(9-13)15-12(10)14/h10-11H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyRJWSSUKUTNYBSM-MNOVXSKESA-N
MW324.20 g/mol
LogP3.71
Rot. Bonds7

About (3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one

(3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one (PubChem CID 10990947) has the molecular formula C12H21IO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is (3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one
PubChem CID10990947
Molecular FormulaC12H21IO2
Molecular Weight324.20 g/mol
Exact Mass324.06
IUPAC Name(3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one
SMILESCCCCCCC[C@@H]1C[C@@H](CI)OC1=O
InChIInChI=1S/C12H21IO2/c1-2-3-4-5-6-7-10-8-11(9-13)15-12(10)14/h10-11H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyRJWSSUKUTNYBSM-MNOVXSKESA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
CID 11022039
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
(4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one
CID 46830433
5-methyl-3-nonyloxolan-2-one
CID 143081065
5-hydroxy-3-undecyloxolan-2-one
CID 10199009
(3R)-5-methyl-3-pentyloxolan-2-one
CID 89288605
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
3-chloro-5-octyloxolan-2-one
CID 3017732
3-butyl-5-methyloxolan-2-one;ethane
CID 143288540
(3S,5S)-5-(iodomethyl)-3-(2-methylprop-2-enyl)oxolan-2-one
CID 14023101
3-dodecyloxetan-2-one
CID 165020567
N-[(3S,5S)-5-(iodomethyl)-2-oxooxolan-3-yl]-3-oxotetradecanamide
CID 72701819

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one?
The IUPAC name of (3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one (CID 10990947) is (3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one.
What is the SMILES notation for (3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one?
The canonical SMILES for (3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one is CCCCCCC[C@@H]1C[C@@H](CI)OC1=O.
What is the InChIKey of (3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one?
The InChIKey is RJWSSUKUTNYBSM-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21IO2/c1-2-3-4-5-6-7-10-8-11(9-13)15-12(10)14/h10-11H,2-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of (3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one?
(3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one has a molecular weight of 324.20 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one is sourced from PubChem (CID 10990947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).