methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate

C27H28O6S — CID 58676506

IUPACmethyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C27H28O6S/c1-30-26(29)24-22(28)23(31-17-19-11-5-2-6-12-19)25(32-18-20-13-7-3-8-14-20)27(33-24)34-21-15-9-4-10-16-21/h2-16,22-25,27-28H,17-18H2,1H3/t22-,23+,24?,25?,27+/m1/s1
InChIKeyNUJHFXILNBTJPM-JXTHNDEUSA-N
MW480.58 g/mol
LogP4.21
Rot. Bonds9

About methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate

methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 58676506) has the molecular formula C27H28O6S and a molecular weight of 480.58 g/mol. Its IUPAC name is methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
PubChem CID58676506
Molecular FormulaC27H28O6S
Molecular Weight480.58 g/mol
Exact Mass480.16
IUPAC Namemethyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C27H28O6S/c1-30-26(29)24-22(28)23(31-17-19-11-5-2-6-12-19)25(32-18-20-13-7-3-8-14-20)27(33-24)34-21-15-9-4-10-16-21/h2-16,22-25,27-28H,17-18H2,1H3/t22-,23+,24?,25?,27+/m1/s1
InChIKeyNUJHFXILNBTJPM-JXTHNDEUSA-N
XLogP4.21
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

beta-D-Galactopyranoside, ethyl 1-thio-, 2,4,6-tribenzoate
CID 74889654
(3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-thiopyran-2-one
CID 14803020
[5-Acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 53668643
(2S,3S,4S,5R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 141579132
a-d-Mannopyranoside,phenyl 1-thio-,2,3,4-tribenzoate
CID 11093101
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 9984246
1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone
CID 10391614
Bn(-4)[Bn(-6)]Man2Ac(a)-SEt
CID 10575374
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 11016957
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 11239018
[(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11248859
phenyl 2,3,4-tri-O-benzoyl-1-thio-beta-d-galactopyranoside
CID 11421904

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate (CID 58676506) is methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate is COC(=O)C1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is NUJHFXILNBTJPM-JXTHNDEUSA-N. The full InChI is InChI=1S/C27H28O6S/c1-30-26(29)24-22(28)23(31-17-19-11-5-2-6-12-19)25(32-18-20-13-7-3-8-14-20)27(33-24)34-21-15-9-4-10-16-21/h2-16,22-25,27-28H,17-18H2,1H3/t22-,23+,24?,25?,27+/m1/s1.
What are the key properties of methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 480.58 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 58676506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).