[(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C41H64O13 — CID 11040007

IUPAC[(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@H](C)C#C[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)CC2(C)C
InChIInChI=1S/C41H64O13/c1-23(48-24(2)42)18-19-41-39(15,16)20-25(21-40(41,17)54-41)49-30-29(53-34(46)38(12,13)14)28(52-33(45)37(9,10)11)27(51-32(44)36(6,7)8)26(50-30)22-47-31(43)35(3,4)5/h23,25-30H,20-22H2,1-17H3/t23-,25+,26-,27-,28+,29-,30-,40-,41+/m1/s1
InChIKeyNXKFYFNZPKLDLH-BRFKZJSGSA-N
MW764.95 g/mol
LogP5.86
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11040007) has the molecular formula C41H64O13 and a molecular weight of 764.95 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID11040007
Molecular FormulaC41H64O13
Molecular Weight764.95 g/mol
Exact Mass764.43
IUPAC Name[(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@H](C)C#C[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)CC2(C)C
InChIInChI=1S/C41H64O13/c1-23(48-24(2)42)18-19-41-39(15,16)20-25(21-40(41,17)54-41)49-30-29(53-34(46)38(12,13)14)28(52-33(45)37(9,10)11)27(51-32(44)36(6,7)8)26(50-30)22-47-31(43)35(3,4)5/h23,25-30H,20-22H2,1-17H3/t23-,25+,26-,27-,28+,29-,30-,40-,41+/m1/s1
InChIKeyNXKFYFNZPKLDLH-BRFKZJSGSA-N
XLogP5.86
TPSA162.49 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.95
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 11040007) is [(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)O[C@H](C)C#C[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)CC2(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NXKFYFNZPKLDLH-BRFKZJSGSA-N. The full InChI is InChI=1S/C41H64O13/c1-23(48-24(2)42)18-19-41-39(15,16)20-25(21-40(41,17)54-41)49-30-29(53-34(46)38(12,13)14)28(52-33(45)37(9,10)11)27(51-32(44)36(6,7)8)26(50-30)22-47-31(43)35(3,4)5/h23,25-30H,20-22H2,1-17H3/t23-,25+,26-,27-,28+,29-,30-,40-,41+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 764.95 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11040007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).