[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate

C26H38O16S — CID 46206756

IUPAC[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](S[C@H]2[C@@H](OC(C)=O)[C@H](OC)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H38O16S/c1-11(27)35-9-17-19(37-13(3)29)23(21(39-15(5)31)25(33-7)41-17)43-24-20(38-14(4)30)18(10-36-12(2)28)42-26(34-8)22(24)40-16(6)32/h17-26H,9-10H2,1-8H3/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyMMLPAEPKSVQRCK-VCVUPCPRSA-N
MW638.64 g/mol
LogP0.05
Rot. Bonds12

About [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 46206756) has the molecular formula C26H38O16S and a molecular weight of 638.64 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate
PubChem CID46206756
Molecular FormulaC26H38O16S
Molecular Weight638.64 g/mol
Exact Mass638.19
IUPAC Name[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](S[C@H]2[C@@H](OC(C)=O)[C@H](OC)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H38O16S/c1-11(27)35-9-17-19(37-13(3)29)23(21(39-15(5)31)25(33-7)41-17)43-24-20(38-14(4)30)18(10-36-12(2)28)42-26(34-8)22(24)40-16(6)32/h17-26H,9-10H2,1-8H3/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyMMLPAEPKSVQRCK-VCVUPCPRSA-N
XLogP0.05
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate (CID 46206756) is [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](S[C@H]2[C@@H](OC(C)=O)[C@H](OC)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is MMLPAEPKSVQRCK-VCVUPCPRSA-N. The full InChI is InChI=1S/C26H38O16S/c1-11(27)35-9-17-19(37-13(3)29)23(21(39-15(5)31)25(33-7)41-17)43-24-20(38-14(4)30)18(10-36-12(2)28)42-26(34-8)22(24)40-16(6)32/h17-26H,9-10H2,1-8H3/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 638.64 g/mol, XLogP of 0.05, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3,5-diacetyloxy-4-[(2R,3R,4R,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]sulfanyl-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 46206756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).