methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate

C27H44O18 — CID 71165838

IUPACmethyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate
SMILESCOCC(OC(C)=O)C(CO[C@H]1C(OC)C(OC)[C@H](OC(C(O)COC(C)=O)[C@H](O)COC(C)=O)O[C@H]1C(=O)OC)OC(C)=O
InChIInChI=1S/C27H44O18/c1-13(28)39-9-17(32)21(18(33)10-40-14(2)29)44-27-25(37-7)22(36-6)23(24(45-27)26(34)38-8)41-12-20(43-16(4)31)19(11-35-5)42-15(3)30/h17-25,27,32-33H,9-12H2,1-8H3/t17-,18?,19?,20?,21?,22?,23+,24-,25?,27-/m1/s1
InChIKeyDBSORIGVSXNRDE-NOEDXHLDSA-N
MW656.63 g/mol
LogP-1.96
Rot. Bonds19

About methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate

methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate (PubChem CID 71165838) has the molecular formula C27H44O18 and a molecular weight of 656.63 g/mol. Its IUPAC name is methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate
PubChem CID71165838
Molecular FormulaC27H44O18
Molecular Weight656.63 g/mol
Exact Mass656.25
IUPAC Namemethyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate
SMILESCOCC(OC(C)=O)C(CO[C@H]1C(OC)C(OC)[C@H](OC(C(O)COC(C)=O)[C@H](O)COC(C)=O)O[C@H]1C(=O)OC)OC(C)=O
InChIInChI=1S/C27H44O18/c1-13(28)39-9-17(32)21(18(33)10-40-14(2)29)44-27-25(37-7)22(36-6)23(24(45-27)26(34)38-8)41-12-20(43-16(4)31)19(11-35-5)42-15(3)30/h17-25,27,32-33H,9-12H2,1-8H3/t17-,18?,19?,20?,21?,22?,23+,24-,25?,27-/m1/s1
InChIKeyDBSORIGVSXNRDE-NOEDXHLDSA-N
XLogP-1.96
TPSA227.34 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.63
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate (CID 71165838) is methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate is COCC(OC(C)=O)C(CO[C@H]1C(OC)C(OC)[C@H](OC(C(O)COC(C)=O)[C@H](O)COC(C)=O)O[C@H]1C(=O)OC)OC(C)=O.
What is the InChIKey of methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate?
The InChIKey is DBSORIGVSXNRDE-NOEDXHLDSA-N. The full InChI is InChI=1S/C27H44O18/c1-13(28)39-9-17(32)21(18(33)10-40-14(2)29)44-27-25(37-7)22(36-6)23(24(45-27)26(34)38-8)41-12-20(43-16(4)31)19(11-35-5)42-15(3)30/h17-25,27,32-33H,9-12H2,1-8H3/t17-,18?,19?,20?,21?,22?,23+,24-,25?,27-/m1/s1.
What are the key properties of methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate?
methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate has a molecular weight of 656.63 g/mol, XLogP of -1.96, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,6R)-6-[(4R)-1,5-diacetyloxy-2,4-dihydroxypentan-3-yl]oxy-3-(2,3-diacetyloxy-4-methoxybutoxy)-4,5-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 71165838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).