(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

C14H23IO5 — CID 11395412

IUPAC(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
SMILESC=C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1CI
InChIInChI=1S/C14H23IO5/c1-6-8(16)10-12(20-14(4,5)18-10)11-9(7-15)17-13(2,3)19-11/h6,8-12,16H,1,7H2,2-5H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyCNOMQOSTGRAYTD-RMPHRYRLSA-N
MW398.24 g/mol
LogP2.01
Rot. Bonds4

About (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

(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 (PubChem CID 11395412) has the molecular formula C14H23IO5 and a molecular weight of 398.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11395412
Molecular FormulaC14H23IO5
Molecular Weight398.24 g/mol
Exact Mass398.06
IUPAC Name(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
SMILESC=C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1CI
InChIInChI=1S/C14H23IO5/c1-6-8(16)10-12(20-14(4,5)18-10)11-9(7-15)17-13(2,3)19-11/h6,8-12,16H,1,7H2,2-5H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyCNOMQOSTGRAYTD-RMPHRYRLSA-N
XLogP2.01
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11286917
(1R)-1-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449238
1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 14039904
(1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 23243804
(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 101190281
5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 166449162
(4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 102065390
(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 23240266
(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11601660
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
(1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71559956
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol
CID 59901824

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1CI.
What is the InChIKey of (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?
The InChIKey is CNOMQOSTGRAYTD-RMPHRYRLSA-N. The full InChI is InChI=1S/C14H23IO5/c1-6-8(16)10-12(20-14(4,5)18-10)11-9(7-15)17-13(2,3)19-11/h6,8-12,16H,1,7H2,2-5H3/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.24 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11395412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).