(4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one

C18H33IO3 — CID 46830433

IUPAC(4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one
SMILESCCCCCCCCCCCCC[C@@H]1C[C@H](CI)OC(=O)O1
InChIInChI=1S/C18H33IO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(15-19)22-18(20)21-16/h16-17H,2-15H2,1H3/t16-,17-/m1/s1
InChIKeySVVGZRZNLKDXEL-IAGOWNOFSA-N
MW424.36 g/mol
LogP6.42
Rot. Bonds13

About (4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one

(4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one (PubChem CID 46830433) has the molecular formula C18H33IO3 and a molecular weight of 424.36 g/mol. Its IUPAC name is (4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one.

Molecular Properties

Compound Name(4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one
PubChem CID46830433
Molecular FormulaC18H33IO3
Molecular Weight424.36 g/mol
Exact Mass424.15
IUPAC Name(4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one
SMILESCCCCCCCCCCCCC[C@@H]1C[C@H](CI)OC(=O)O1
InChIInChI=1S/C18H33IO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(15-19)22-18(20)21-16/h16-17H,2-15H2,1H3/t16-,17-/m1/s1
InChIKeySVVGZRZNLKDXEL-IAGOWNOFSA-N
XLogP6.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.36
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one
CID 10990947
(4R,6R)-4-[(1R)-1-hydroxyethyl]-6-tetradecyl-1,3-dioxan-2-one
CID 155933794
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
4-dodecyloxetan-2-one
CID 90110174
3-chloro-5-octyloxolan-2-one
CID 3017732
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
4-hexyl-6-methylidene-1,3-dioxan-2-one
CID 89424996
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
3-hexyl-4-hydroxy-6-undecyloxan-2-one
CID 10665857

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one?
The IUPAC name of (4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one (CID 46830433) is (4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one.
What is the SMILES notation for (4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one?
The canonical SMILES for (4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one is CCCCCCCCCCCCC[C@@H]1C[C@H](CI)OC(=O)O1.
What is the InChIKey of (4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one?
The InChIKey is SVVGZRZNLKDXEL-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H33IO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(15-19)22-18(20)21-16/h16-17H,2-15H2,1H3/t16-,17-/m1/s1.
What are the key properties of (4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one?
(4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one has a molecular weight of 424.36 g/mol, XLogP of 6.42, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one is sourced from PubChem (CID 46830433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).