[(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C45H68O16 — CID 46702677

IUPAC[(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=C[C@@H](OC(=O)C(C)(C)C)C2=CC(=O)O[C@@H](O[C@@H]3O[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]3OC(=O)C(C)(C)C)[C@H]12
InChIInChI=1S/C45H68O16/c1-40(2,3)34(47)53-21-23-19-25(56-36(49)42(7,8)9)24-20-27(46)57-32(28(23)24)61-33-31(60-39(52)45(16,17)18)30(59-38(51)44(13,14)15)29(58-37(50)43(10,11)12)26(55-33)22-54-35(48)41(4,5)6/h19-20,25-26,28-33H,21-22H2,1-18H3/t25-,26-,28-,29-,30+,31-,32+,33+/m1/s1
InChIKeyPNYMJQOZZYLTRO-PLHXOLMMSA-N
MW865.02 g/mol
LogP6.10
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46702677) has the molecular formula C45H68O16 and a molecular weight of 865.02 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID46702677
Molecular FormulaC45H68O16
Molecular Weight865.02 g/mol
Exact Mass864.45
IUPAC Name[(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=C[C@@H](OC(=O)C(C)(C)C)C2=CC(=O)O[C@@H](O[C@@H]3O[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]3OC(=O)C(C)(C)C)[C@H]12
InChIInChI=1S/C45H68O16/c1-40(2,3)34(47)53-21-23-19-25(56-36(49)42(7,8)9)24-20-27(46)57-32(28(23)24)61-33-31(60-39(52)45(16,17)18)30(59-38(51)44(13,14)15)29(58-37(50)43(10,11)12)26(55-33)22-54-35(48)41(4,5)6/h19-20,25-26,28-33H,21-22H2,1-18H3/t25-,26-,28-,29-,30+,31-,32+,33+/m1/s1
InChIKeyPNYMJQOZZYLTRO-PLHXOLMMSA-N
XLogP6.10
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.02
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 46702677) is [(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-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,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1=C[C@@H](OC(=O)C(C)(C)C)C2=CC(=O)O[C@@H](O[C@@H]3O[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]3OC(=O)C(C)(C)C)[C@H]12.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PNYMJQOZZYLTRO-PLHXOLMMSA-N. The full InChI is InChI=1S/C45H68O16/c1-40(2,3)34(47)53-21-23-19-25(56-36(49)42(7,8)9)24-20-27(46)57-32(28(23)24)61-33-31(60-39(52)45(16,17)18)30(59-38(51)44(13,14)15)29(58-37(50)43(10,11)12)26(55-33)22-54-35(48)41(4,5)6/h19-20,25-26,28-33H,21-22H2,1-18H3/t25-,26-,28-,29-,30+,31-,32+,33+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 865.02 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46702677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).