(4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane

C23H36O6S — CID 11059253

IUPAC(4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane
SMILESCOCOC[C@@H]1CC[C@@H](C)[C@](C)(CS(=O)(=O)c2ccccc2)[C@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C23H36O6S/c1-17-11-12-18(13-27-16-26-5)21(20-14-28-22(2,3)29-20)23(17,4)15-30(24,25)19-9-7-6-8-10-19/h6-10,17-18,20-21H,11-16H2,1-5H3/t17-,18+,20+,21-,23+/m1/s1
InChIKeyHZYLEFBCKUDGGJ-JQXAWIDASA-N
MW440.60 g/mol
LogP3.90
Rot. Bonds8

About (4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane

(4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 11059253) has the molecular formula C23H36O6S and a molecular weight of 440.60 g/mol. Its IUPAC name is (4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID11059253
Molecular FormulaC23H36O6S
Molecular Weight440.60 g/mol
Exact Mass440.22
IUPAC Name(4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane
SMILESCOCOC[C@@H]1CC[C@@H](C)[C@](C)(CS(=O)(=O)c2ccccc2)[C@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C23H36O6S/c1-17-11-12-18(13-27-16-26-5)21(20-14-28-22(2,3)29-20)23(17,4)15-30(24,25)19-9-7-6-8-10-19/h6-10,17-18,20-21H,11-16H2,1-5H3/t17-,18+,20+,21-,23+/m1/s1
InChIKeyHZYLEFBCKUDGGJ-JQXAWIDASA-N
XLogP3.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane with MolForge

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Related Compounds

(1S,3S,3aS,4R,4aS,8aR,9aS)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 10872566
1,3-Dioxolane, 2-methyl-2-[6-methyl-7-(phenylthio)bicyclo[4.1.0]hept-3-yl]-
CID 361934
5-(Benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide
CID 151171815
[(4'aS,5'R,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane
CID 10602409
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 11408460
(1R,4R,7S)-1,7-Dimethyl-7-(phenylsulfonylmethyl)spiro[bicyclo[2.2.1]heptane-2,2'-1,3-dioxolane]
CID 91346939
(1S,3aS,4R,4aS,8aR,9aS)-4-(benzenesulfonylmethyl)-1-methoxy-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 101203337
(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
CID 134878901
(2R,3S,5R)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-(1-methoxyethyl)-3-methyloxolane
CID 134973582
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
(2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
CID 135048532
(2R,4S,5S,6S)-4-[(2S,4R,5S)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
CID 135050688

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane (CID 11059253) is (4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane is COCOC[C@@H]1CC[C@@H](C)[C@](C)(CS(=O)(=O)c2ccccc2)[C@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of (4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is HZYLEFBCKUDGGJ-JQXAWIDASA-N. The full InChI is InChI=1S/C23H36O6S/c1-17-11-12-18(13-27-16-26-5)21(20-14-28-22(2,3)29-20)23(17,4)15-30(24,25)19-9-7-6-8-10-19/h6-10,17-18,20-21H,11-16H2,1-5H3/t17-,18+,20+,21-,23+/m1/s1.
What are the key properties of (4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane?
(4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 440.60 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S,2S,3R,6R)-2-(benzenesulfonylmethyl)-6-(methoxymethoxymethyl)-2,3-dimethylcyclohexyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11059253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).