2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid

C24H31ClO7 — CID 70674037

IUPAC2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid
SMILESCO[C@@H]1[C@H](OC(=O)c2ccccc2C(=O)O)CC[C@](O)(CCl)[C@H]1[C@]1(C)O[C@H]1CC=C(C)C
InChIInChI=1S/C24H31ClO7/c1-14(2)9-10-18-23(3,32-18)20-19(30-4)17(11-12-24(20,29)13-25)31-22(28)16-8-6-5-7-15(16)21(26)27/h5-9,17-20,29H,10-13H2,1-4H3,(H,26,27)/t17-,18+,19-,20-,23-,24+/m1/s1
InChIKeyAMSMVHAZBRREGD-HYVWOMBXSA-N
MW466.96 g/mol
LogP3.82
Rot. Bonds8

About 2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid

2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid (PubChem CID 70674037) has the molecular formula C24H31ClO7 and a molecular weight of 466.96 g/mol. Its IUPAC name is 2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid
PubChem CID70674037
Molecular FormulaC24H31ClO7
Molecular Weight466.96 g/mol
Exact Mass466.18
IUPAC Name2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid
SMILESCO[C@@H]1[C@H](OC(=O)c2ccccc2C(=O)O)CC[C@](O)(CCl)[C@H]1[C@]1(C)O[C@H]1CC=C(C)C
InChIInChI=1S/C24H31ClO7/c1-14(2)9-10-18-23(3,32-18)20-19(30-4)17(11-12-24(20,29)13-25)31-22(28)16-8-6-5-7-15(16)21(26)27/h5-9,17-20,29H,10-13H2,1-4H3,(H,26,27)/t17-,18+,19-,20-,23-,24+/m1/s1
InChIKeyAMSMVHAZBRREGD-HYVWOMBXSA-N
XLogP3.82
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3S,4R)-1-(chloromethyl)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
CID 162902741
[4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
CID 86746495
[4-(benzenesulfinylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
CID 19800988
[4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
CID 19801101
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-phenylbutanoate
CID 162058349
[(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide
CID 10077164
[(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-[(4-fluorophenyl)methyl]-methylsulfanium
CID 10416683
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
CID 6517043
4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]benzoic acid
CID 138689978
acetyl chloride;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] acetate
CID 158266454
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
CID 123416256
[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate
CID 16734438

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid?
The IUPAC name of 2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid (CID 70674037) is 2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid.
What is the SMILES notation for 2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid?
The canonical SMILES for 2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid is CO[C@@H]1[C@H](OC(=O)c2ccccc2C(=O)O)CC[C@](O)(CCl)[C@H]1[C@]1(C)O[C@H]1CC=C(C)C.
What is the InChIKey of 2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid?
The InChIKey is AMSMVHAZBRREGD-HYVWOMBXSA-N. The full InChI is InChI=1S/C24H31ClO7/c1-14(2)9-10-18-23(3,32-18)20-19(30-4)17(11-12-24(20,29)13-25)31-22(28)16-8-6-5-7-15(16)21(26)27/h5-9,17-20,29H,10-13H2,1-4H3,(H,26,27)/t17-,18+,19-,20-,23-,24+/m1/s1.
What are the key properties of 2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid?
2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid has a molecular weight of 466.96 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxycarbonylbenzoic acid is sourced from PubChem (CID 70674037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).