methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate

C50H64O9S — CID 11814830

IUPACmethyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate
SMILESCC[C@H]1O[C@@H](/C(C)=C/[C@H](C)C(C(O)[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC=C1C
InChIInChI=1S/C50H64O9S/c1-8-42-33(3)21-25-43(59-42)34(4)27-35(5)50(60(53,54)40-22-19-32(2)20-23-40)48(52)47-36(6)41(47)24-26-44-49(57-31-38-17-13-10-14-18-38)45(28-39(58-44)29-46(51)55-7)56-30-37-15-11-9-12-16-37/h9-24,26-27,35-36,39,41-45,47-50,52H,8,25,28-31H2,1-7H3/b26-24+,34-27+/t35-,36-,39-,41-,42+,43+,44-,45-,47-,48?,49-,50?/m0/s1
InChIKeyZGJPNLQLANKJAY-ZHAOGNLOSA-N
MW841.12 g/mol
LogP8.92
Rot. Bonds18

About methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate

methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate (PubChem CID 11814830) has the molecular formula C50H64O9S and a molecular weight of 841.12 g/mol. Its IUPAC name is methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate
PubChem CID11814830
Molecular FormulaC50H64O9S
Molecular Weight841.12 g/mol
Exact Mass840.43
IUPAC Namemethyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate
SMILESCC[C@H]1O[C@@H](/C(C)=C/[C@H](C)C(C(O)[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC=C1C
InChIInChI=1S/C50H64O9S/c1-8-42-33(3)21-25-43(59-42)34(4)27-35(5)50(60(53,54)40-22-19-32(2)20-23-40)48(52)47-36(6)41(47)24-26-44-49(57-31-38-17-13-10-14-18-38)45(28-39(58-44)29-46(51)55-7)56-30-37-15-11-9-12-16-37/h9-24,26-27,35-36,39,41-45,47-50,52H,8,25,28-31H2,1-7H3/b26-24+,34-27+/t35-,36-,39-,41-,42+,43+,44-,45-,47-,48?,49-,50?/m0/s1
InChIKeyZGJPNLQLANKJAY-ZHAOGNLOSA-N
XLogP8.92
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.12
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
CID 102295878
ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844706
ethyl 2-[(2R,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844707
ethyl 2-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844708
(1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 135050412
[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 44541262
[(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 51349618
methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 58676485
methyl 2-[(3S,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 58676539
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462
methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 91078802
Aem5TS7A9Q
CID 121342646

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate (CID 11814830) is methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate is CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)C(C(O)[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC=C1C.
What is the InChIKey of methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate?
The InChIKey is ZGJPNLQLANKJAY-ZHAOGNLOSA-N. The full InChI is InChI=1S/C50H64O9S/c1-8-42-33(3)21-25-43(59-42)34(4)27-35(5)50(60(53,54)40-22-19-32(2)20-23-40)48(52)47-36(6)41(47)24-26-44-49(57-31-38-17-13-10-14-18-38)45(28-39(58-44)29-46(51)55-7)56-30-37-15-11-9-12-16-37/h9-24,26-27,35-36,39,41-45,47-50,52H,8,25,28-31H2,1-7H3/b26-24+,34-27+/t35-,36-,39-,41-,42+,43+,44-,45-,47-,48?,49-,50?/m0/s1.
What are the key properties of methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate?
methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate has a molecular weight of 841.12 g/mol, XLogP of 8.92, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate is sourced from PubChem (CID 11814830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).