(4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane

C8H13IO2 — CID 102065390

IUPAC(4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@H]1OC(C)(C)O[C@@H]1CI
InChIInChI=1S/C8H13IO2/c1-4-6-7(5-9)11-8(2,3)10-6/h4,6-7H,1,5H2,2-3H3/t6-,7-/m1/s1
InChIKeyVWIKCWHFWKLEBL-RNFRBKRXSA-N
MW268.09 g/mol
LogP2.13
Rot. Bonds2

About (4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane

(4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 102065390) has the molecular formula C8H13IO2 and a molecular weight of 268.09 g/mol. Its IUPAC name is (4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID102065390
Molecular FormulaC8H13IO2
Molecular Weight268.09 g/mol
Exact Mass268.00
IUPAC Name(4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@H]1OC(C)(C)O[C@@H]1CI
InChIInChI=1S/C8H13IO2/c1-4-6-7(5-9)11-8(2,3)10-6/h4,6-7H,1,5H2,2-3H3/t6-,7-/m1/s1
InChIKeyVWIKCWHFWKLEBL-RNFRBKRXSA-N
XLogP2.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.09
LogP ≤ 52.13
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

(4R,5S)-4-ethenyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
CID 89411691
2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine
CID 130754247
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25265902
4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate
CID 132917848
ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14932711
(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11601660
(E)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 25269666
(1R)-1-[(4S,5R)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11395412
(4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane
CID 101070411
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane
CID 11020641
1-[(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 126711987

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane (CID 102065390) is (4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane is C=C[C@H]1OC(C)(C)O[C@@H]1CI.
What is the InChIKey of (4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is VWIKCWHFWKLEBL-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H13IO2/c1-4-6-7(5-9)11-8(2,3)10-6/h4,6-7H,1,5H2,2-3H3/t6-,7-/m1/s1.
What are the key properties of (4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane?
(4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 268.09 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 102065390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).