methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate

C27H40O7S — CID 134981921

IUPACmethyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate
SMILESC=C[C@@]1(C)CC[C@H](C(O)C(C[C@H]2OC(C)(C)OC2(C)C)S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)OC
InChIInChI=1S/C27H40O7S/c1-8-27(6)15-14-18(16-20(27)24(29)32-7)23(28)21(35(30,31)19-12-10-9-11-13-19)17-22-25(2,3)34-26(4,5)33-22/h8-13,18,20-23,28H,1,14-17H2,2-7H3/t18-,20+,21?,22+,23?,27-/m0/s1
InChIKeyMJROEBWCXNPNKQ-KENFTEENSA-N
MW508.68 g/mol
LogP4.29
Rot. Bonds8

About methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate

methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate (PubChem CID 134981921) has the molecular formula C27H40O7S and a molecular weight of 508.68 g/mol. Its IUPAC name is methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate
PubChem CID134981921
Molecular FormulaC27H40O7S
Molecular Weight508.68 g/mol
Exact Mass508.25
IUPAC Namemethyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate
SMILESC=C[C@@]1(C)CC[C@H](C(O)C(C[C@H]2OC(C)(C)OC2(C)C)S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)OC
InChIInChI=1S/C27H40O7S/c1-8-27(6)15-14-18(16-20(27)24(29)32-7)23(28)21(35(30,31)19-12-10-9-11-13-19)17-22-25(2,3)34-26(4,5)33-22/h8-13,18,20-23,28H,1,14-17H2,2-7H3/t18-,20+,21?,22+,23?,27-/m0/s1
InChIKeyMJROEBWCXNPNKQ-KENFTEENSA-N
XLogP4.29
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
CID 132528216
1-[(2R)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 135033912
1-[(2S)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 135034472
1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 139040775
propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate
CID 175257931
propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate
CID 175257932
methyl (1'R,2'R,5'S)-5'-(benzenesulfonylmethyl)-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
CID 10668452
methyl (1'R,2'S,5'S)-5'-(benzenesulfonylmethyl)-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
CID 10739525
methyl (1'R,2'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
CID 10787712
(4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane
CID 11059253
ethyl (3S,4S)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanoate
CID 11177970
(1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylic acid
CID 11202690

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate (CID 134981921) is methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate is C=C[C@@]1(C)CC[C@H](C(O)C(C[C@H]2OC(C)(C)OC2(C)C)S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate?
The InChIKey is MJROEBWCXNPNKQ-KENFTEENSA-N. The full InChI is InChI=1S/C27H40O7S/c1-8-27(6)15-14-18(16-20(27)24(29)32-7)23(28)21(35(30,31)19-12-10-9-11-13-19)17-22-25(2,3)34-26(4,5)33-22/h8-13,18,20-23,28H,1,14-17H2,2-7H3/t18-,20+,21?,22+,23?,27-/m0/s1.
What are the key properties of methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate?
methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate has a molecular weight of 508.68 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 134981921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).