[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate

C46H56O22S2 — CID 139039201

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate
SMILESCO[C@H](C(=O)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1.CO[C@H](C(=O)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1
InChIInChI=1S/2C23H28O11S/c2*1-12(24)30-11-17-19(31-13(2)25)20(32-14(3)26)21(33-15(4)27)23(34-17)35-22(28)18(29-5)16-9-7-6-8-10-16/h2*6-10,17-21,23H,11H2,1-5H3/t2*17-,18+,19-,20+,21-,23+/m11/s1
InChIKeyHVDQHFJINHTGAH-WCNMFRDXSA-N
MW1025.07 g/mol
LogP3.43
Rot. Bonds18

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 139039201) has the molecular formula C46H56O22S2 and a molecular weight of 1025.07 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate
PubChem CID139039201
Molecular FormulaC46H56O22S2
Molecular Weight1025.07 g/mol
Exact Mass1024.27
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate
SMILESCO[C@H](C(=O)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1.CO[C@H](C(=O)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1
InChIInChI=1S/2C23H28O11S/c2*1-12(24)30-11-17-19(31-13(2)25)20(32-14(3)26)21(33-15(4)27)23(34-17)35-22(28)18(29-5)16-9-7-6-8-10-16/h2*6-10,17-21,23H,11H2,1-5H3/t2*17-,18+,19-,20+,21-,23+/m11/s1
InChIKeyHVDQHFJINHTGAH-WCNMFRDXSA-N
XLogP3.43
TPSA281.46 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.07
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
CID 44523385
methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
CID 134148701
[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
beta-D-Galactopyranoside, ethyl 3-O-[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(phenylmethoxy)ethyl]-1-thio-, 2,4,6-tribenzoate
CID 101058569
[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10792766
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 12160140
(3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-thiopyran-2-one
CID 14803020
[2-Ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 58859595
[3,5-Dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
CID 45480720
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 9984246
b-D-Glucopyranoside, ethyl 1-thio-, 2,3,4,6-tetrabenzoate
CID 11093469

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate (CID 139039201) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate is CO[C@H](C(=O)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1.CO[C@H](C(=O)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is HVDQHFJINHTGAH-WCNMFRDXSA-N. The full InChI is InChI=1S/2C23H28O11S/c2*1-12(24)30-11-17-19(31-13(2)25)20(32-14(3)26)21(33-15(4)27)23(34-17)35-22(28)18(29-5)16-9-7-6-8-10-16/h2*6-10,17-21,23H,11H2,1-5H3/t2*17-,18+,19-,20+,21-,23+/m11/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 1025.07 g/mol, XLogP of 3.43, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-methoxy-2-phenylacetyl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 139039201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).