methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate

C28H38O11S — CID 23240230

IUPACmethyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc([C@]2(O)CCCC[C@H]2O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1
InChIInChI=1S/C28H38O11S/c1-16-24(36-17(2)29)25(37-18(3)30)26(38-19(4)31)27(35-16)39-22-11-6-7-12-28(22,33)21-10-8-9-20(13-21)14-40-15-23(32)34-5/h8-10,13,16,22,24-27,33H,6-7,11-12,14-15H2,1-5H3/t16-,22+,24+,25+,26-,27-,28+/m0/s1
InChIKeyFMLNVSGPKNZQRR-AQJWWXDXSA-N
MW582.67 g/mol
LogP2.78
Rot. Bonds10

About methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate

methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate (PubChem CID 23240230) has the molecular formula C28H38O11S and a molecular weight of 582.67 g/mol. Its IUPAC name is methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate
PubChem CID23240230
Molecular FormulaC28H38O11S
Molecular Weight582.67 g/mol
Exact Mass582.21
IUPAC Namemethyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc([C@]2(O)CCCC[C@H]2O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1
InChIInChI=1S/C28H38O11S/c1-16-24(36-17(2)29)25(37-18(3)30)26(38-19(4)31)27(35-16)39-22-11-6-7-12-28(22,33)21-10-8-9-20(13-21)14-40-15-23(32)34-5/h8-10,13,16,22,24-27,33H,6-7,11-12,14-15H2,1-5H3/t16-,22+,24+,25+,26-,27-,28+/m0/s1
InChIKeyFMLNVSGPKNZQRR-AQJWWXDXSA-N
XLogP2.78
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate with MolForge

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Related Compounds

[(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate
CID 23240222
1-(3-ethylphenyl)-2-methoxycyclohexan-1-ol
CID 106873797
[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
CID 164678101
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 91280721
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 25171721
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate
CID 24879603
[(2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
CID 44518733

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate (CID 23240230) is methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate is COC(=O)CSCc1cccc([C@]2(O)CCCC[C@H]2O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1.
What is the InChIKey of methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate?
The InChIKey is FMLNVSGPKNZQRR-AQJWWXDXSA-N. The full InChI is InChI=1S/C28H38O11S/c1-16-24(36-17(2)29)25(37-18(3)30)26(38-19(4)31)27(35-16)39-22-11-6-7-12-28(22,33)21-10-8-9-20(13-21)14-40-15-23(32)34-5/h8-10,13,16,22,24-27,33H,6-7,11-12,14-15H2,1-5H3/t16-,22+,24+,25+,26-,27-,28+/m0/s1.
What are the key properties of methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate?
methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate has a molecular weight of 582.67 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 23240230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).