[(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate

C79H103N3O25 — CID 159807872

IUPAC[(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(CN2CCC(CC(=O)OCc3ccccc3)CC2)O1.CC1(C)O[C@H]2[C@H](O)[C@H](OC(=O)c3ccco3)CO[C@@]2(CN2CCC(CC(=O)OCc3ccccc3)CC2)O1.CC1(C)O[C@H]2[C@H](OC(=O)c3ccco3)[C@H](O)CO[C@@]2(CN2CCC(CC(=O)OCc3ccccc3)CC2)O1
InChIInChI=1S/2C28H35NO9.C23H33NO7/c1-27(2)37-25-24(36-26(32)22-9-6-14-33-22)21(30)17-35-28(25,38-27)18-29-12-10-19(11-13-29)15-23(31)34-16-20-7-4-3-5-8-20;1-27(2)37-25-24(31)22(36-26(32)21-9-6-14-33-21)17-35-28(25,38-27)18-29-12-10-19(11-13-29)15-23(30)34-16-20-7-4-3-5-8-20;1-22(2)30-21-20(27)18(25)14-29-23(21,31-22)15-24-10-8-16(9-11-24)12-19(26)28-13-17-6-4-3-5-7-17/h3-9,14,19,21,24-25,30H,10-13,15-18H2,1-2H3;3-9,14,19,22,24-25,31H,10-13,15-18H2,1-2H3;3-7,16,18,20-21,25,27H,8-15H2,1-2H3/t21-,24-,25+,28+;22-,24-,25+,28+;18-,20-,21+,23+/m111/s1
InChIKeyNKQBRVPTDKPSTM-SRMUKBKNSA-N
MW1494.69 g/mol
LogP7.21
Rot. Bonds22

About [(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate

[(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate (PubChem CID 159807872) has the molecular formula C79H103N3O25 and a molecular weight of 1494.69 g/mol. Its IUPAC name is [(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name[(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate
PubChem CID159807872
Molecular FormulaC79H103N3O25
Molecular Weight1494.69 g/mol
Exact Mass1493.69
IUPAC Name[(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(CN2CCC(CC(=O)OCc3ccccc3)CC2)O1.CC1(C)O[C@H]2[C@H](O)[C@H](OC(=O)c3ccco3)CO[C@@]2(CN2CCC(CC(=O)OCc3ccccc3)CC2)O1.CC1(C)O[C@H]2[C@H](OC(=O)c3ccco3)[C@H](O)CO[C@@]2(CN2CCC(CC(=O)OCc3ccccc3)CC2)O1
InChIInChI=1S/2C28H35NO9.C23H33NO7/c1-27(2)37-25-24(36-26(32)22-9-6-14-33-22)21(30)17-35-28(25,38-27)18-29-12-10-19(11-13-29)15-23(31)34-16-20-7-4-3-5-8-20;1-27(2)37-25-24(31)22(36-26(32)21-9-6-14-33-21)17-35-28(25,38-27)18-29-12-10-19(11-13-29)15-23(30)34-16-20-7-4-3-5-8-20;1-22(2)30-21-20(27)18(25)14-29-23(21,31-22)15-24-10-8-16(9-11-24)12-19(26)28-13-17-6-4-3-5-7-17/h3-9,14,19,21,24-25,30H,10-13,15-18H2,1-2H3;3-9,14,19,22,24-25,31H,10-13,15-18H2,1-2H3;3-7,16,18,20-21,25,27H,8-15H2,1-2H3/t21-,24-,25+,28+;22-,24-,25+,28+;18-,20-,21+,23+/m111/s1
InChIKeyNKQBRVPTDKPSTM-SRMUKBKNSA-N
XLogP7.21
TPSA331.49 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.69
LogP ≤ 57.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate 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 [(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate?
The IUPAC name of [(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate (CID 159807872) is [(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate.
What is the SMILES notation for [(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate?
The canonical SMILES for [(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate is CC1(C)O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(CN2CCC(CC(=O)OCc3ccccc3)CC2)O1.CC1(C)O[C@H]2[C@H](O)[C@H](OC(=O)c3ccco3)CO[C@@]2(CN2CCC(CC(=O)OCc3ccccc3)CC2)O1.CC1(C)O[C@H]2[C@H](OC(=O)c3ccco3)[C@H](O)CO[C@@]2(CN2CCC(CC(=O)OCc3ccccc3)CC2)O1.
What is the InChIKey of [(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate?
The InChIKey is NKQBRVPTDKPSTM-SRMUKBKNSA-N. The full InChI is InChI=1S/2C28H35NO9.C23H33NO7/c1-27(2)37-25-24(36-26(32)22-9-6-14-33-22)21(30)17-35-28(25,38-27)18-29-12-10-19(11-13-29)15-23(31)34-16-20-7-4-3-5-8-20;1-27(2)37-25-24(31)22(36-26(32)21-9-6-14-33-21)17-35-28(25,38-27)18-29-12-10-19(11-13-29)15-23(30)34-16-20-7-4-3-5-8-20;1-22(2)30-21-20(27)18(25)14-29-23(21,31-22)15-24-10-8-16(9-11-24)12-19(26)28-13-17-6-4-3-5-7-17/h3-9,14,19,21,24-25,30H,10-13,15-18H2,1-2H3;3-9,14,19,22,24-25,31H,10-13,15-18H2,1-2H3;3-7,16,18,20-21,25,27H,8-15H2,1-2H3/t21-,24-,25+,28+;22-,24-,25+,28+;18-,20-,21+,23+/m111/s1.
What are the key properties of [(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate?
[(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate has a molecular weight of 1494.69 g/mol, XLogP of 7.21, 22 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,7R,7aS)-6-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-yl] furan-2-carboxylate;[(3aS,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-[[4-(2-oxo-2-phenylmethoxyethyl)piperidin-1-yl]methyl]-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] furan-2-carboxylate;benzyl 2-[1-[[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 159807872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).