(2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C43H46O5S — CID 102250616

IUPAC(2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCO[C@H](C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C43H46O5S/c1-32-23-25-37(26-24-32)49-43-39(27-38(44-2)36-21-13-6-14-22-36)48-40(31-45-28-33-15-7-3-8-16-33)41(46-29-34-17-9-4-10-18-34)42(43)47-30-35-19-11-5-12-20-35/h3-26,38-43H,27-31H2,1-2H3/t38-,39+,40-,41-,42+,43+/m1/s1
InChIKeyATMVWLQIIKAVEM-WBJZALLNSA-N
MW674.90 g/mol
LogP9.39
Rot. Bonds16

About (2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 102250616) has the molecular formula C43H46O5S and a molecular weight of 674.90 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID102250616
Molecular FormulaC43H46O5S
Molecular Weight674.90 g/mol
Exact Mass674.31
IUPAC Name(2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCO[C@H](C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C43H46O5S/c1-32-23-25-37(26-24-32)49-43-39(27-38(44-2)36-21-13-6-14-22-36)48-40(31-45-28-33-15-7-3-8-16-33)41(46-29-34-17-9-4-10-18-34)42(43)47-30-35-19-11-5-12-20-35/h3-26,38-43H,27-31H2,1-2H3/t38-,39+,40-,41-,42+,43+/m1/s1
InChIKeyATMVWLQIIKAVEM-WBJZALLNSA-N
XLogP9.39
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.90
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane 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

(2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 101009719
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
(2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101358593
1-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyrrole
CID 102270225
(2R,3R,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 15161776
(2S,3S,4S,5R,6R)-3-(3,4-dimethylphenyl)sulfanyl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 15161777
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
(2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10556692

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 102250616) is (2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CO[C@H](C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is ATMVWLQIIKAVEM-WBJZALLNSA-N. The full InChI is InChI=1S/C43H46O5S/c1-32-23-25-37(26-24-32)49-43-39(27-38(44-2)36-21-13-6-14-22-36)48-40(31-45-28-33-15-7-3-8-16-33)41(46-29-34-17-9-4-10-18-34)42(43)47-30-35-19-11-5-12-20-35/h3-26,38-43H,27-31H2,1-2H3/t38-,39+,40-,41-,42+,43+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 674.90 g/mol, XLogP of 9.39, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 102250616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).