2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane

C17H31IO4 — CID 10895187

IUPAC2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane
SMILESCC(C)CC1(C[C@@H](C)[C@H](CCI)CC2OCCO2)OCCO1
InChIInChI=1S/C17H31IO4/c1-13(2)11-17(21-8-9-22-17)12-14(3)15(4-5-18)10-16-19-6-7-20-16/h13-16H,4-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyAHEUSAFNDOQKMF-HUUCEWRRSA-N
MW426.34 g/mol
LogP4.01
Rot. Bonds9

About 2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane

2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane (PubChem CID 10895187) has the molecular formula C17H31IO4 and a molecular weight of 426.34 g/mol. Its IUPAC name is 2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane
PubChem CID10895187
Molecular FormulaC17H31IO4
Molecular Weight426.34 g/mol
Exact Mass426.13
IUPAC Name2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane
SMILESCC(C)CC1(C[C@@H](C)[C@H](CCI)CC2OCCO2)OCCO1
InChIInChI=1S/C17H31IO4/c1-13(2)11-17(21-8-9-22-17)12-14(3)15(4-5-18)10-16-19-6-7-20-16/h13-16H,4-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyAHEUSAFNDOQKMF-HUUCEWRRSA-N
XLogP4.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(iodomethyl)-3-methylbutyl]-1,3-dioxolane
CID 20634644
2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]ethanol
CID 130124161
2-(2-methylpropyl)-1,3-dioxane;2-(2-methylpropyl)-1,3-dioxolane
CID 157085874
4-(1,3-dioxolan-2-yl)-2,3-dimethylbutan-1-amine
CID 70442959
4-(1,3-dioxolan-2-yl)-3-methylbutan-1-amine
CID 70443822
2-ethyl-2-(iodomethyl)-1,3-dioxolane
CID 13331255
2-[(2R)-5-iodo-2-methylpentyl]-2-methyl-1,3-dioxolane
CID 10990159
2-(2,2-dimethoxyethyl)-1,3-dioxolane
CID 14470922
3-(1,3-dioxolan-2-ylmethyl)-4-methylpent-4-en-1-ol
CID 151708786
(4R,5R)-2-[(2S)-2,3-dimethylbutyl]-2-ethyl-4,5-dimethyl-1,3-dioxolane
CID 10727392
(2S)-1-(1,3-dioxan-2-yl)propan-2-ol
CID 14290520
[1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate
CID 139966371

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane?
The IUPAC name of 2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane (CID 10895187) is 2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane.
What is the SMILES notation for 2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane?
The canonical SMILES for 2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane is CC(C)CC1(C[C@@H](C)[C@H](CCI)CC2OCCO2)OCCO1.
What is the InChIKey of 2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane?
The InChIKey is AHEUSAFNDOQKMF-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H31IO4/c1-13(2)11-17(21-8-9-22-17)12-14(3)15(4-5-18)10-16-19-6-7-20-16/h13-16H,4-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of 2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane?
2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane has a molecular weight of 426.34 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-(1,3-dioxolan-2-ylmethyl)-5-iodo-2-methylpentyl]-2-(2-methylpropyl)-1,3-dioxolane is sourced from PubChem (CID 10895187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).