(2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C47H54O7S — CID 101211296

IUPAC(2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCO[C@@H](C[C@]1(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(C)(C)Sc1ccc(C)cc1
InChIInChI=1S/C47H54O7S/c1-35-25-27-40(28-26-35)55-46(2,3)42(49-4)29-47(48)45(53-33-39-23-15-8-16-24-39)44(52-32-38-21-13-7-14-22-38)43(51-31-37-19-11-6-12-20-37)41(54-47)34-50-30-36-17-9-5-10-18-36/h5-28,41-45,48H,29-34H2,1-4H3/t41-,42+,43-,44+,45-,47+/m1/s1
InChIKeyIVGANRIMLWWOIK-IULMFEESSA-N
MW763.01 g/mol
LogP9.33
Rot. Bonds19

About (2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

(2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 101211296) has the molecular formula C47H54O7S and a molecular weight of 763.01 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID101211296
Molecular FormulaC47H54O7S
Molecular Weight763.01 g/mol
Exact Mass762.36
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCO[C@@H](C[C@]1(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(C)(C)Sc1ccc(C)cc1
InChIInChI=1S/C47H54O7S/c1-35-25-27-40(28-26-35)55-46(2,3)42(49-4)29-47(48)45(53-33-39-23-15-8-16-24-39)44(52-32-38-21-13-7-14-22-38)43(51-31-37-19-11-6-12-20-37)41(54-47)34-50-30-36-17-9-5-10-18-36/h5-28,41-45,48H,29-34H2,1-4H3/t41-,42+,43-,44+,45-,47+/m1/s1
InChIKeyIVGANRIMLWWOIK-IULMFEESSA-N
XLogP9.33
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.01
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol with MolForge

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Related Compounds

(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
CID 11273229
(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
CID 101140893
(2S,3R,4S,5R,6R)-2-[(2E)-2-hydrazinylideneethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101123709
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
(2S,3S,4R,5S,6R,8S)-8,9,9-trimethyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane
CID 122383294
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate
CID 101168393
(3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 101211296) is (2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is CO[C@@H](C[C@]1(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(C)(C)Sc1ccc(C)cc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is IVGANRIMLWWOIK-IULMFEESSA-N. The full InChI is InChI=1S/C47H54O7S/c1-35-25-27-40(28-26-35)55-46(2,3)42(49-4)29-47(48)45(53-33-39-23-15-8-16-24-39)44(52-32-38-21-13-7-14-22-38)43(51-31-37-19-11-6-12-20-37)41(54-47)34-50-30-36-17-9-5-10-18-36/h5-28,41-45,48H,29-34H2,1-4H3/t41-,42+,43-,44+,45-,47+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
(2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 763.01 g/mol, XLogP of 9.33, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 101211296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).