methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate

C28H40O17 — CID 168814944

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC[C@H]2O[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H40O17/c1-11(2)19-21(39-13(4)30)22(40-14(5)31)20(38-12(3)29)18(44-19)10-37-28-26(43-17(8)34)24(42-16(7)33)23(41-15(6)32)25(45-28)27(35)36-9/h11,18-26,28H,10H2,1-9H3/t18-,19+,20+,21+,22+,23+,24+,25+,26-,28-/m1/s1
InChIKeyLAITTXILEZTHSX-WMYVQTKESA-N
MW648.61 g/mol
LogP-0.09
Rot. Bonds11

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate (PubChem CID 168814944) has the molecular formula C28H40O17 and a molecular weight of 648.61 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate
PubChem CID168814944
Molecular FormulaC28H40O17
Molecular Weight648.61 g/mol
Exact Mass648.23
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC[C@H]2O[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H40O17/c1-11(2)19-21(39-13(4)30)22(40-14(5)31)20(38-12(3)29)18(44-19)10-37-28-26(43-17(8)34)24(42-16(7)33)23(41-15(6)32)25(45-28)27(35)36-9/h11,18-26,28H,10H2,1-9H3/t18-,19+,20+,21+,22+,23+,24+,25+,26-,28-/m1/s1
InChIKeyLAITTXILEZTHSX-WMYVQTKESA-N
XLogP-0.09
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.61
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate (CID 168814944) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OC[C@H]2O[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate?
The InChIKey is LAITTXILEZTHSX-WMYVQTKESA-N. The full InChI is InChI=1S/C28H40O17/c1-11(2)19-21(39-13(4)30)22(40-14(5)31)20(38-12(3)29)18(44-19)10-37-28-26(43-17(8)34)24(42-16(7)33)23(41-15(6)32)25(45-28)27(35)36-9/h11,18-26,28H,10H2,1-9H3/t18-,19+,20+,21+,22+,23+,24+,25+,26-,28-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate has a molecular weight of 648.61 g/mol, XLogP of -0.09, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate is sourced from PubChem (CID 168814944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).