(2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol

C28H32O5S — CID 42598086

IUPAC(2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol
SMILESCO[C@H]1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H](O)[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C28H32O5S/c1-20-13-15-23(16-14-20)34-27-25(29)26(33-28(27)30-2)24(32-18-22-11-7-4-8-12-22)19-31-17-21-9-5-3-6-10-21/h3-16,24-29H,17-19H2,1-2H3/t24-,25-,26-,27+,28+/m1/s1
InChIKeyLRIYMYZQBGXEDV-QXLMEFJZSA-N
MW480.63 g/mol
LogP4.99
Rot. Bonds11

About (2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol

(2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol (PubChem CID 42598086) has the molecular formula C28H32O5S and a molecular weight of 480.63 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol
PubChem CID42598086
Molecular FormulaC28H32O5S
Molecular Weight480.63 g/mol
Exact Mass480.20
IUPAC Name(2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol
SMILESCO[C@H]1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H](O)[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C28H32O5S/c1-20-13-15-23(16-14-20)34-27-25(29)26(33-28(27)30-2)24(32-18-22-11-7-4-8-12-22)19-31-17-21-9-5-3-6-10-21/h3-16,24-29H,17-19H2,1-2H3/t24-,25-,26-,27+,28+/m1/s1
InChIKeyLRIYMYZQBGXEDV-QXLMEFJZSA-N
XLogP4.99
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
(2R,3S,4S,5S,6S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxane
CID 101344107
(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol
CID 169447574
(1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane
CID 15946987
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
(2S,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfanyl-5-(trityloxymethyl)oxolan-3-ol
CID 101261442
[(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate
CID 101148234
(2R,3S,4R,5S,6R)-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxane-3,4-diol
CID 176755855
diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate
CID 102088502
(2S,3S,4S,5R,6R)-2-[(2R)-2-methoxy-2-phenylethyl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102250616
(2R,3S,4S,5R)-2-methoxy-5-(phenylmethoxymethyl)oxolane-3,4-diol
CID 11139675

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol?
The IUPAC name of (2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol (CID 42598086) is (2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol?
The canonical SMILES for (2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol is CO[C@H]1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H](O)[C@@H]1Sc1ccc(C)cc1.
What is the InChIKey of (2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol?
The InChIKey is LRIYMYZQBGXEDV-QXLMEFJZSA-N. The full InChI is InChI=1S/C28H32O5S/c1-20-13-15-23(16-14-20)34-27-25(29)26(33-28(27)30-2)24(32-18-22-11-7-4-8-12-22)19-31-17-21-9-5-3-6-10-21/h3-16,24-29H,17-19H2,1-2H3/t24-,25-,26-,27+,28+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol?
(2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol has a molecular weight of 480.63 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol is sourced from PubChem (CID 42598086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).