[2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate

C34H42O9S — CID 10484096

IUPAC[2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate
SMILESCO[C@@H]1O[C@H](C(OC(C)=O)C(C(C)C)S(=O)(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC
InChIInChI=1S/C34H42O9S/c1-23(2)33(44(36,37)27-19-13-8-14-20-27)31(42-24(3)35)30-28(40-21-25-15-9-6-10-16-25)29(32(38-4)34(39-5)43-30)41-22-26-17-11-7-12-18-26/h6-20,23,28-34H,21-22H2,1-5H3/t28-,29-,30+,31?,32-,33?,34-/m1/s1
InChIKeyGSQYZIIMCZUPPV-IHOAYYRMSA-N
MW626.77 g/mol
LogP4.97
Rot. Bonds14

About [2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate

[2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate (PubChem CID 10484096) has the molecular formula C34H42O9S and a molecular weight of 626.77 g/mol. Its IUPAC name is [2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate.

Molecular Properties

Compound Name[2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate
PubChem CID10484096
Molecular FormulaC34H42O9S
Molecular Weight626.77 g/mol
Exact Mass626.25
IUPAC Name[2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate
SMILESCO[C@@H]1O[C@H](C(OC(C)=O)C(C(C)C)S(=O)(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC
InChIInChI=1S/C34H42O9S/c1-23(2)33(44(36,37)27-19-13-8-14-20-27)31(42-24(3)35)30-28(40-21-25-15-9-6-10-16-25)29(32(38-4)34(39-5)43-30)41-22-26-17-11-7-12-18-26/h6-20,23,28-34H,21-22H2,1-5H3/t28-,29-,30+,31?,32-,33?,34-/m1/s1
InChIKeyGSQYZIIMCZUPPV-IHOAYYRMSA-N
XLogP4.97
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.77
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 10077178
7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312761
Phenyl bzac4Glu
CID 16131344
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-b-D-galactopyranoside
CID 14444925
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 135019601
[(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 58784433
[2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 72422994
[(6S,7S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 90126007
[(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 118404253
[(6S,8S)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 118679942
[(5Z)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 153220716

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate?
The IUPAC name of [2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate (CID 10484096) is [2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate.
What is the SMILES notation for [2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate?
The canonical SMILES for [2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate is CO[C@@H]1O[C@H](C(OC(C)=O)C(C(C)C)S(=O)(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC.
What is the InChIKey of [2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate?
The InChIKey is GSQYZIIMCZUPPV-IHOAYYRMSA-N. The full InChI is InChI=1S/C34H42O9S/c1-23(2)33(44(36,37)27-19-13-8-14-20-27)31(42-24(3)35)30-28(40-21-25-15-9-6-10-16-25)29(32(38-4)34(39-5)43-30)41-22-26-17-11-7-12-18-26/h6-20,23,28-34H,21-22H2,1-5H3/t28-,29-,30+,31?,32-,33?,34-/m1/s1.
What are the key properties of [2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate?
[2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate has a molecular weight of 626.77 g/mol, XLogP of 4.97, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate is sourced from PubChem (CID 10484096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).