(2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane

C39H54O4S — CID 158500659

IUPAC(2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
SMILESCC1[C@@H](C)[C@H](C)C(COCc2ccccc2)O[C@H]1Sc1ccccc1.CC1[C@H](C)OC(COCc2ccccc2)[C@H](C)[C@@H]1C
InChIInChI=1S/C22H28O2S.C17H26O2/c1-16-17(2)21(15-23-14-19-10-6-4-7-11-19)24-22(18(16)3)25-20-12-8-5-9-13-20;1-12-13(2)15(4)19-17(14(12)3)11-18-10-16-8-6-5-7-9-16/h4-13,16-18,21-22H,14-15H2,1-3H3;5-9,12-15,17H,10-11H2,1-4H3/t16-,17-,18?,21?,22-;12-,13?,14-,15+,17?/m01/s1
InChIKeyHJVSLXUOLUXJNU-CEGGTDAQSA-N
MW618.92 g/mol
LogP9.53
Rot. Bonds10

About (2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane

(2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane (PubChem CID 158500659) has the molecular formula C39H54O4S and a molecular weight of 618.92 g/mol. Its IUPAC name is (2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane.

Molecular Properties

Compound Name(2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
PubChem CID158500659
Molecular FormulaC39H54O4S
Molecular Weight618.92 g/mol
Exact Mass618.37
IUPAC Name(2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
SMILESCC1[C@@H](C)[C@H](C)C(COCc2ccccc2)O[C@H]1Sc1ccccc1.CC1[C@H](C)OC(COCc2ccccc2)[C@H](C)[C@@H]1C
InChIInChI=1S/C22H28O2S.C17H26O2/c1-16-17(2)21(15-23-14-19-10-6-4-7-11-19)24-22(18(16)3)25-20-12-8-5-9-13-20;1-12-13(2)15(4)19-17(14(12)3)11-18-10-16-8-6-5-7-9-16/h4-13,16-18,21-22H,14-15H2,1-3H3;5-9,12-15,17H,10-11H2,1-4H3/t16-,17-,18?,21?,22-;12-,13?,14-,15+,17?/m01/s1
InChIKeyHJVSLXUOLUXJNU-CEGGTDAQSA-N
XLogP9.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.92
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane with MolForge

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Related Compounds

(3R,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 91311406
2-ethylsulfanyl-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxane
CID 71142584
(2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine
CID 10720373
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
2,4,5-trimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71099139
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
(2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 146031449
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
(3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 163831014
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The IUPAC name of (2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane (CID 158500659) is (2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane.
What is the SMILES notation for (2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The canonical SMILES for (2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane is CC1[C@@H](C)[C@H](C)C(COCc2ccccc2)O[C@H]1Sc1ccccc1.CC1[C@H](C)OC(COCc2ccccc2)[C@H](C)[C@@H]1C.
What is the InChIKey of (2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The InChIKey is HJVSLXUOLUXJNU-CEGGTDAQSA-N. The full InChI is InChI=1S/C22H28O2S.C17H26O2/c1-16-17(2)21(15-23-14-19-10-6-4-7-11-19)24-22(18(16)3)25-20-12-8-5-9-13-20;1-12-13(2)15(4)19-17(14(12)3)11-18-10-16-8-6-5-7-9-16/h4-13,16-18,21-22H,14-15H2,1-3H3;5-9,12-15,17H,10-11H2,1-4H3/t16-,17-,18?,21?,22-;12-,13?,14-,15+,17?/m01/s1.
What are the key properties of (2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
(2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane has a molecular weight of 618.92 g/mol, XLogP of 9.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane is sourced from PubChem (CID 158500659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).