(2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane

C27H30O3S — CID 11316480

IUPAC(2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane
SMILESC[C@@H]1OC(Sc2ccccc2)C[C@@](C)(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H30O3S/c1-21-26(28-19-22-12-6-3-7-13-22)27(2,29-20-23-14-8-4-9-15-23)18-25(30-21)31-24-16-10-5-11-17-24/h3-17,21,25-26H,18-20H2,1-2H3/t21-,25?,26+,27+/m0/s1
InChIKeyWJIFOHFZLIIUEH-QKOIMYGBSA-N
MW434.60 g/mol
LogP6.47
Rot. Bonds8

About (2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane

(2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane (PubChem CID 11316480) has the molecular formula C27H30O3S and a molecular weight of 434.60 g/mol. Its IUPAC name is (2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane.

Molecular Properties

Compound Name(2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane
PubChem CID11316480
Molecular FormulaC27H30O3S
Molecular Weight434.60 g/mol
Exact Mass434.19
IUPAC Name(2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane
SMILESC[C@@H]1OC(Sc2ccccc2)C[C@@](C)(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H30O3S/c1-21-26(28-19-22-12-6-3-7-13-22)27(2,29-20-23-14-8-4-9-15-23)18-25(30-21)31-24-16-10-5-11-17-24/h3-17,21,25-26H,18-20H2,1-2H3/t21-,25?,26+,27+/m0/s1
InChIKeyWJIFOHFZLIIUEH-QKOIMYGBSA-N
XLogP6.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane
CID 10021462
tert-butyl-dimethyl-[(2R,3R,4S,6S)-2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxysilane
CID 73292656
(1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane
CID 10022317
(1R,2S,5S,6S,7S)-7-chloro-2-methyl-2-phenylmethoxy-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane
CID 10362085
(1,2-dimethyl-3-phenylmethoxycyclopropyl)oxymethylbenzene
CID 90999367
(3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
CID 11025112
(2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane
CID 90477086
(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 10005883
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
2-[(2R,4R,5S,6S)-5-butoxy-4-methoxy-4,6-dimethyloxan-2-yl]sulfanylpyridine
CID 10711190
(4R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 126612117
(2R,3S,4R,5R)-2,3-dimethyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 58759413

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane?
The IUPAC name of (2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane (CID 11316480) is (2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane.
What is the SMILES notation for (2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane?
The canonical SMILES for (2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane is C[C@@H]1OC(Sc2ccccc2)C[C@@](C)(OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane?
The InChIKey is WJIFOHFZLIIUEH-QKOIMYGBSA-N. The full InChI is InChI=1S/C27H30O3S/c1-21-26(28-19-22-12-6-3-7-13-22)27(2,29-20-23-14-8-4-9-15-23)18-25(30-21)31-24-16-10-5-11-17-24/h3-17,21,25-26H,18-20H2,1-2H3/t21-,25?,26+,27+/m0/s1.
What are the key properties of (2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane?
(2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane has a molecular weight of 434.60 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane is sourced from PubChem (CID 11316480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).