methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate

C22H36O13 — CID 11706142

IUPACmethyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@@]2(C)[C@@H](OC)C(OC(C)=O)O[C@@H](C)[C@@H]2OC)[C@H](OC(C)=O)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C22H36O13/c1-10-17(28-7)22(4,18(29-8)21(31-10)33-12(3)24)35-20-16(32-11(2)23)14(27-6)13(26-5)15(34-20)19(25)30-9/h10,13-18,20-21H,1-9H3/t10-,13-,14-,15-,16+,17-,18-,20-,21?,22+/m0/s1
InChIKeyJXWCVMLZSDDPHH-NTQWGGMQSA-N
MW508.52 g/mol
LogP-0.04
Rot. Bonds9

About methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate (PubChem CID 11706142) has the molecular formula C22H36O13 and a molecular weight of 508.52 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate
PubChem CID11706142
Molecular FormulaC22H36O13
Molecular Weight508.52 g/mol
Exact Mass508.22
IUPAC Namemethyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@@]2(C)[C@@H](OC)C(OC(C)=O)O[C@@H](C)[C@@H]2OC)[C@H](OC(C)=O)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C22H36O13/c1-10-17(28-7)22(4,18(29-8)21(31-10)33-12(3)24)35-20-16(32-11(2)23)14(27-6)13(26-5)15(34-20)19(25)30-9/h10,13-18,20-21H,1-9H3/t10-,13-,14-,15-,16+,17-,18-,20-,21?,22+/m0/s1
InChIKeyJXWCVMLZSDDPHH-NTQWGGMQSA-N
XLogP-0.04
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate (CID 11706142) is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@@]2(C)[C@@H](OC)C(OC(C)=O)O[C@@H](C)[C@@H]2OC)[C@H](OC(C)=O)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate?
The InChIKey is JXWCVMLZSDDPHH-NTQWGGMQSA-N. The full InChI is InChI=1S/C22H36O13/c1-10-17(28-7)22(4,18(29-8)21(31-10)33-12(3)24)35-20-16(32-11(2)23)14(27-6)13(26-5)15(34-20)19(25)30-9/h10,13-18,20-21H,1-9H3/t10-,13-,14-,15-,16+,17-,18-,20-,21?,22+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate has a molecular weight of 508.52 g/mol, XLogP of -0.04, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4R,5S,6S)-2-acetyloxy-3,5-dimethoxy-4,6-dimethyloxan-4-yl]oxy-3,4-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 11706142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).