(2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C45H50O5S — CID 11490980

IUPAC(2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCO[C@@H](c1ccccc1)C(C)(C)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)cc1
InChIInChI=1S/C45H50O5S/c1-33-25-27-38(28-26-33)51-42-41(49-31-36-21-13-7-14-22-36)40(48-30-35-19-11-6-12-20-35)39(32-47-29-34-17-9-5-10-18-34)50-44(42)45(2,3)43(46-4)37-23-15-8-16-24-37/h5-28,39-44H,29-32H2,1-4H3/t39-,40-,41+,42-,43+,44-/m1/s1
InChIKeyGZABZNFUOIHIDT-LRKIELSCSA-N
MW702.96 g/mol
LogP10.02
Rot. Bonds16

About (2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 11490980) has the molecular formula C45H50O5S and a molecular weight of 702.96 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID11490980
Molecular FormulaC45H50O5S
Molecular Weight702.96 g/mol
Exact Mass702.34
IUPAC Name(2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCO[C@@H](c1ccccc1)C(C)(C)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)cc1
InChIInChI=1S/C45H50O5S/c1-33-25-27-38(28-26-33)51-42-41(49-31-36-21-13-7-14-22-36)40(48-30-35-19-11-6-12-20-35)39(32-47-29-34-17-9-5-10-18-34)50-44(42)45(2,3)43(46-4)37-23-15-8-16-24-37/h5-28,39-44H,29-32H2,1-4H3/t39-,40-,41+,42-,43+,44-/m1/s1
InChIKeyGZABZNFUOIHIDT-LRKIELSCSA-N
XLogP10.02
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.96
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

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Launch Full Analysis

Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499848
(2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499855
(2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
CID 118715661
(2R,3S,4R,4aS,6R,10bS)-9-tert-butyl-6-imino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
CID 162647759
(2R,3S,4R,4aS,10bS)-9-tert-butyl-6-methylimino-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
CID 162653528
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
(2R,3S,4R,4aS,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499846
(2R,3S,4R,4aS,10bR)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499853
(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715644
(2R,3S,4R,4aS,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715645
(2R,3S,4R,4aS,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715648

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 11490980) is (2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CO[C@@H](c1ccccc1)C(C)(C)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)cc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is GZABZNFUOIHIDT-LRKIELSCSA-N. The full InChI is InChI=1S/C45H50O5S/c1-33-25-27-38(28-26-33)51-42-41(49-31-36-21-13-7-14-22-36)40(48-30-35-19-11-6-12-20-35)39(32-47-29-34-17-9-5-10-18-34)50-44(42)45(2,3)43(46-4)37-23-15-8-16-24-37/h5-28,39-44H,29-32H2,1-4H3/t39-,40-,41+,42-,43+,44-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 702.96 g/mol, XLogP of 10.02, 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-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 11490980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).