(3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol

C46H60O6S2 — CID 161050560

IUPAC(3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol
SMILESCC[C@@H](C)C1O[C@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H](C)[C@@H]1C.C[C@@H]1C([C@H](O)CO)O[C@H](Sc2ccccc2)C(OCc2ccccc2)[C@H]1C
InChIInChI=1S/C24H32O2S.C22H28O4S/c1-5-17(2)22-18(3)19(4)23(25-16-20-12-8-6-9-13-20)24(26-22)27-21-14-10-7-11-15-21;1-15-16(2)21(25-14-17-9-5-3-6-10-17)22(26-20(15)19(24)13-23)27-18-11-7-4-8-12-18/h6-15,17-19,22-24H,5,16H2,1-4H3;3-12,15-16,19-24H,13-14H2,1-2H3/t17-,18+,19+,22?,23?,24-;15-,16-,19+,20?,21?,22+/m10/s1
InChIKeyUCBUTZFHXRWAER-QLRTUDBGSA-N
MW773.11 g/mol
LogP10.12
Rot. Bonds14

About (3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol

(3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol (PubChem CID 161050560) has the molecular formula C46H60O6S2 and a molecular weight of 773.11 g/mol. Its IUPAC name is (3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol
PubChem CID161050560
Molecular FormulaC46H60O6S2
Molecular Weight773.11 g/mol
Exact Mass772.38
IUPAC Name(3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol
SMILESCC[C@@H](C)C1O[C@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H](C)[C@@H]1C.C[C@@H]1C([C@H](O)CO)O[C@H](Sc2ccccc2)C(OCc2ccccc2)[C@H]1C
InChIInChI=1S/C24H32O2S.C22H28O4S/c1-5-17(2)22-18(3)19(4)23(25-16-20-12-8-6-9-13-20)24(26-22)27-21-14-10-7-11-15-21;1-15-16(2)21(25-14-17-9-5-3-6-10-17)22(26-20(15)19(24)13-23)27-18-11-7-4-8-12-18/h6-15,17-19,22-24H,5,16H2,1-4H3;3-12,15-16,19-24H,13-14H2,1-2H3/t17-,18+,19+,22?,23?,24-;15-,16-,19+,20?,21?,22+/m10/s1
InChIKeyUCBUTZFHXRWAER-QLRTUDBGSA-N
XLogP10.12
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.11
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
(3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane
CID 118442005
(2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158405936
(1R)-1-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]ethane-1,2-diol
CID 22215147
1-[5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]ethane-1,2-diol
CID 563648
(2R,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-phenylsulfanyloxolane-3,4-diol
CID 54027208
(2S,3R,4R,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-phenylsulfanyloxolane-3,4-diol
CID 70004971
(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
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 10725041
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
(3R,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 91311406

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol?
The IUPAC name of (3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol (CID 161050560) is (3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol.
What is the SMILES notation for (3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol?
The canonical SMILES for (3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol is CC[C@@H](C)C1O[C@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H](C)[C@@H]1C.C[C@@H]1C([C@H](O)CO)O[C@H](Sc2ccccc2)C(OCc2ccccc2)[C@H]1C.
What is the InChIKey of (3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol?
The InChIKey is UCBUTZFHXRWAER-QLRTUDBGSA-N. The full InChI is InChI=1S/C24H32O2S.C22H28O4S/c1-5-17(2)22-18(3)19(4)23(25-16-20-12-8-6-9-13-20)24(26-22)27-21-14-10-7-11-15-21;1-15-16(2)21(25-14-17-9-5-3-6-10-17)22(26-20(15)19(24)13-23)27-18-11-7-4-8-12-18/h6-15,17-19,22-24H,5,16H2,1-4H3;3-12,15-16,19-24H,13-14H2,1-2H3/t17-,18+,19+,22?,23?,24-;15-,16-,19+,20?,21?,22+/m10/s1.
What are the key properties of (3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol?
(3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol has a molecular weight of 773.11 g/mol, XLogP of 10.12, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-2-[(2R)-butan-2-yl]-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane;(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethane-1,2-diol is sourced from PubChem (CID 161050560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).