methyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate

C14H21IO4 — CID 135016649

IUPACmethyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COC(=O)[C@H]1[C@H]1CCCC[C@@H]1CI
InChIInChI=1S/C14H21IO4/c1-18-12(16)6-10-8-19-14(17)13(10)11-5-3-2-4-9(11)7-15/h9-11,13H,2-8H2,1H3/t9-,10-,11+,13-/m1/s1
InChIKeyLJTGVLPTFCRMTN-HNCHTBHHSA-N
MW380.22 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate

methyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate (PubChem CID 135016649) has the molecular formula C14H21IO4 and a molecular weight of 380.22 g/mol. Its IUPAC name is methyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate
PubChem CID135016649
Molecular FormulaC14H21IO4
Molecular Weight380.22 g/mol
Exact Mass380.05
IUPAC Namemethyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COC(=O)[C@H]1[C@H]1CCCC[C@@H]1CI
InChIInChI=1S/C14H21IO4/c1-18-12(16)6-10-8-19-14(17)13(10)11-5-3-2-4-9(11)7-15/h9-11,13H,2-8H2,1H3/t9-,10-,11+,13-/m1/s1
InChIKeyLJTGVLPTFCRMTN-HNCHTBHHSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 4-methylcyclohexane-1,3-dicarboxylate
CID 13462449
1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate
CID 25172326
methyl (2S)-2-[(1R,2S)-2-(bromomethyl)cyclohexyl]-2-[(3S)-5-oxooxolan-3-yl]acetate
CID 135016575
methyl (2S)-2-[(1R,2S)-2-(iodomethyl)cyclohexyl]-2-[(3S)-5-oxooxolan-3-yl]acetate
CID 135016576
trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate
CID 135016968
Butyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate
CID 20769962
Ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate
CID 20769963
Triethyl cyclohexane-1,2,4-tricarboxylate
CID 23443975
Tripropyl cyclohexane-1,2,4-tricarboxylate
CID 23444036
Triethyl cyclohexane-1,2,3-tricarboxylate
CID 23444060
Tripropyl cyclohexane-1,2,3-tricarboxylate
CID 23444096
Ethyl 2-(2-ethoxy-2-oxoethyl)cyclohexane-1-carboxylate
CID 53650445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate (CID 135016649) is methyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate is COC(=O)C[C@@H]1COC(=O)[C@H]1[C@H]1CCCC[C@@H]1CI.
What is the InChIKey of methyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate?
The InChIKey is LJTGVLPTFCRMTN-HNCHTBHHSA-N. The full InChI is InChI=1S/C14H21IO4/c1-18-12(16)6-10-8-19-14(17)13(10)11-5-3-2-4-9(11)7-15/h9-11,13H,2-8H2,1H3/t9-,10-,11+,13-/m1/s1.
What are the key properties of methyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate?
methyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate has a molecular weight of 380.22 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S)-4-[(1R,2S)-2-(iodomethyl)cyclohexyl]-5-oxooxolan-3-yl]acetate is sourced from PubChem (CID 135016649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).