methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate

C19H26O8S — CID 10982568

IUPACmethyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](OC)[C@@H](O)CC(COS(=O)(=O)c2ccc(C)cc2)[C@H]1CC=O
InChIInChI=1S/C19H26O8S/c1-12-4-6-14(7-5-12)28(23,24)27-11-13-10-16(21)18(25-2)17(19(22)26-3)15(13)8-9-20/h4-7,9,13,15-18,21H,8,10-11H2,1-3H3/t13?,15-,16+,17-,18-/m1/s1
InChIKeyNVOLVBXJBMDNBO-MOUFXGFKSA-N
MW414.48 g/mol
LogP1.09
Rot. Bonds8

About methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate

methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate (PubChem CID 10982568) has the molecular formula C19H26O8S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate
PubChem CID10982568
Molecular FormulaC19H26O8S
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Namemethyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](OC)[C@@H](O)CC(COS(=O)(=O)c2ccc(C)cc2)[C@H]1CC=O
InChIInChI=1S/C19H26O8S/c1-12-4-6-14(7-5-12)28(23,24)27-11-13-10-16(21)18(25-2)17(19(22)26-3)15(13)8-9-20/h4-7,9,13,15-18,21H,8,10-11H2,1-3H3/t13?,15-,16+,17-,18-/m1/s1
InChIKeyNVOLVBXJBMDNBO-MOUFXGFKSA-N
XLogP1.09
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193
[(1R,4R,5R,6R,7S,8S,9S,10R)-6-[(4-methylphenyl)sulfonyloxymethyl]-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-enyl]methyl 4-methylbenzenesulfonate
CID 98557760
methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
CID 135394310
[(1R,2S,4R,6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
CID 7212759
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate
CID 177452495
[(1S,2S,4R,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
CID 10853582
(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
CID 118878270
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate (CID 10982568) is methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate is COC(=O)[C@H]1[C@H](OC)[C@@H](O)CC(COS(=O)(=O)c2ccc(C)cc2)[C@H]1CC=O.
What is the InChIKey of methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate?
The InChIKey is NVOLVBXJBMDNBO-MOUFXGFKSA-N. The full InChI is InChI=1S/C19H26O8S/c1-12-4-6-14(7-5-12)28(23,24)27-11-13-10-16(21)18(25-2)17(19(22)26-3)15(13)8-9-20/h4-7,9,13,15-18,21H,8,10-11H2,1-3H3/t13?,15-,16+,17-,18-/m1/s1.
What are the key properties of methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate?
methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 10982568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).