(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C7H11IO4 — CID 11601660

IUPAC(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@H](C(=O)O)[C@@H](CI)O1
InChIInChI=1S/C7H11IO4/c1-7(2)11-4(3-8)5(12-7)6(9)10/h4-5H,3H2,1-2H3,(H,9,10)/t4-,5+/m1/s1
InChIKeyHQPJKOMUZLPOFM-UHNVWZDZSA-N
MW286.07 g/mol
LogP1.03
Rot. Bonds2

About (4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 11601660) has the molecular formula C7H11IO4 and a molecular weight of 286.07 g/mol. Its IUPAC name is (4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID11601660
Molecular FormulaC7H11IO4
Molecular Weight286.07 g/mol
Exact Mass285.97
IUPAC Name(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@H](C(=O)O)[C@@H](CI)O1
InChIInChI=1S/C7H11IO4/c1-7(2)11-4(3-8)5(12-7)6(9)10/h4-5H,3H2,1-2H3,(H,9,10)/t4-,5+/m1/s1
InChIKeyHQPJKOMUZLPOFM-UHNVWZDZSA-N
XLogP1.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.07
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10583365
2,2-dimethyl-5-(methylcarbamoyl)-1,3-dioxolane-4-carboxylic acid
CID 59983974
1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one
CID 11784677
(4R,5S)-4-ethenyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 102065390
(5S)-5-[(4S)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 169302336
(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
CID 122670301
(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
4-N,5-N,2,2-tetramethyl-1,3-dioxolane-4,5-dicarboxamide
CID 3809731
(1S,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxylic acid
CID 140579372
(E)-3-(dimethylamino)-1-[(4R,5R)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 54754006
2-ethyl-2-methyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 170549993
2-hydroxy-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 130020566

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 11601660) is (4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is CC1(C)O[C@H](C(=O)O)[C@@H](CI)O1.
What is the InChIKey of (4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is HQPJKOMUZLPOFM-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H11IO4/c1-7(2)11-4(3-8)5(12-7)6(9)10/h4-5H,3H2,1-2H3,(H,9,10)/t4-,5+/m1/s1.
What are the key properties of (4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 286.07 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 11601660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).