[(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate

C10H16ClIO5 — CID 101336244

IUPAC[(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate
SMILESCO[C@H](C(Cl)I)[C@H](OC=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16ClIO5/c1-10(2)16-4-6(17-10)7(15-5-13)8(14-3)9(11)12/h5-9H,4H2,1-3H3/t6-,7-,8+,9?/m1/s1
InChIKeyYJKTWQPBIWGBFN-JSXQXQAOSA-N
MW378.59 g/mol
LogP1.69
Rot. Bonds6

About [(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate

[(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate (PubChem CID 101336244) has the molecular formula C10H16ClIO5 and a molecular weight of 378.59 g/mol. Its IUPAC name is [(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate.

Molecular Properties

Compound Name[(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate
PubChem CID101336244
Molecular FormulaC10H16ClIO5
Molecular Weight378.59 g/mol
Exact Mass377.97
IUPAC Name[(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate
SMILESCO[C@H](C(Cl)I)[C@H](OC=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16ClIO5/c1-10(2)16-4-6(17-10)7(15-5-13)8(14-3)9(11)12/h5-9H,4H2,1-3H3/t6-,7-,8+,9?/m1/s1
InChIKeyYJKTWQPBIWGBFN-JSXQXQAOSA-N
XLogP1.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate with MolForge

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Related Compounds

(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
CID 10986767
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
4-[(1R)-1-chloroethyl]-2,2-dimethyl-1,3-dioxolane
CID 130925842
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-3-methylbutan-2-ol
CID 123800024
2-bromo-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2-methylpropanal
CID 87070192
(1R,2S)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethenoxyethanol
CID 11254743
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanal
CID 135665356
methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 158040346
[(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate
CID 11174573
(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpentanal
CID 25140688
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal
CID 12641543

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate?
The IUPAC name of [(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate (CID 101336244) is [(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate.
What is the SMILES notation for [(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate?
The canonical SMILES for [(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate is CO[C@H](C(Cl)I)[C@H](OC=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate?
The InChIKey is YJKTWQPBIWGBFN-JSXQXQAOSA-N. The full InChI is InChI=1S/C10H16ClIO5/c1-10(2)16-4-6(17-10)7(15-5-13)8(14-3)9(11)12/h5-9H,4H2,1-3H3/t6-,7-,8+,9?/m1/s1.
What are the key properties of [(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate?
[(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate has a molecular weight of 378.59 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate is sourced from PubChem (CID 101336244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).