[(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol

C16H15IO3 — CID 90026456

IUPAC[(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
SMILESOC[C@@H]1OC(c2ccccc2)O[C@H]1c1ccccc1I
InChIInChI=1S/C16H15IO3/c17-13-9-5-4-8-12(13)15-14(10-18)19-16(20-15)11-6-2-1-3-7-11/h1-9,14-16,18H,10H2/t14-,15-,16?/m0/s1
InChIKeyCBNOLBYPJREZKR-KSCSMHSMSA-N
MW382.20 g/mol
LogP3.44
Rot. Bonds3

About [(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol

[(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol (PubChem CID 90026456) has the molecular formula C16H15IO3 and a molecular weight of 382.20 g/mol. Its IUPAC name is [(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
PubChem CID90026456
Molecular FormulaC16H15IO3
Molecular Weight382.20 g/mol
Exact Mass382.01
IUPAC Name[(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
SMILESOC[C@@H]1OC(c2ccccc2)O[C@H]1c1ccccc1I
InChIInChI=1S/C16H15IO3/c17-13-9-5-4-8-12(13)15-14(10-18)19-16(20-15)11-6-2-1-3-7-11/h1-9,14-16,18H,10H2/t14-,15-,16?/m0/s1
InChIKeyCBNOLBYPJREZKR-KSCSMHSMSA-N
XLogP3.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S,5S)-5-(2-chlorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 140688315
[(2S,4S,5S)-5-(2-methylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 141385272
[(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 719727
ethane;[5-(2-methylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 144861754
[(2R,4R,5R)-5-[(2S,4R,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 34174718
2-(2-iodophenyl)-3-phenyloxirane
CID 12728141
[(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid
CID 135383298
ethane;1-[5-hydroxy-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 91482861
[(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 166446661
[(1R,2S,6S,8R,9S,11S)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 129440626
[(1S,2R,6R,8S,9R,11S)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 135016015
(4S,5S)-4,5-bis(methoxymethyl)-2-phenyl-1,3-dioxolane
CID 14265871

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol (CID 90026456) is [(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol is OC[C@@H]1OC(c2ccccc2)O[C@H]1c1ccccc1I.
What is the InChIKey of [(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is CBNOLBYPJREZKR-KSCSMHSMSA-N. The full InChI is InChI=1S/C16H15IO3/c17-13-9-5-4-8-12(13)15-14(10-18)19-16(20-15)11-6-2-1-3-7-11/h1-9,14-16,18H,10H2/t14-,15-,16?/m0/s1.
What are the key properties of [(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol?
[(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 382.20 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-(2-iodophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 90026456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).