[(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate

C40H46O9 — CID 101074714

IUPAC[(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate
SMILESCOCOC(c1cc2c(cc1OC)OCO2)[C@@H](COC(=O)C(C)(C)C)C[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H46O9/c1-39(2,3)38(42)45-24-28(37(48-26-43-4)33-22-35-36(47-27-46-35)23-34(33)44-5)21-32(41)25-49-40(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h6-20,22-23,28,32,37,41H,21,24-27H2,1-5H3/t28-,32+,37?/m1/s1
InChIKeyDGDGZSVNKNCYAX-RQSGRDBUSA-N
MW670.80 g/mol
LogP7.05
Rot. Bonds16

About [(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate

[(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate (PubChem CID 101074714) has the molecular formula C40H46O9 and a molecular weight of 670.80 g/mol. Its IUPAC name is [(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate
PubChem CID101074714
Molecular FormulaC40H46O9
Molecular Weight670.80 g/mol
Exact Mass670.31
IUPAC Name[(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate
SMILESCOCOC(c1cc2c(cc1OC)OCO2)[C@@H](COC(=O)C(C)(C)C)C[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H46O9/c1-39(2,3)38(42)45-24-28(37(48-26-43-4)33-22-35-36(47-27-46-35)23-34(33)44-5)21-32(41)25-49-40(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h6-20,22-23,28,32,37,41H,21,24-27H2,1-5H3/t28-,32+,37?/m1/s1
InChIKeyDGDGZSVNKNCYAX-RQSGRDBUSA-N
XLogP7.05
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 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,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate (CID 101074714) is [(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate is COCOC(c1cc2c(cc1OC)OCO2)[C@@H](COC(=O)C(C)(C)C)C[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate?
The InChIKey is DGDGZSVNKNCYAX-RQSGRDBUSA-N. The full InChI is InChI=1S/C40H46O9/c1-39(2,3)38(42)45-24-28(37(48-26-43-4)33-22-35-36(47-27-46-35)23-34(33)44-5)21-32(41)25-49-40(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h6-20,22-23,28,32,37,41H,21,24-27H2,1-5H3/t28-,32+,37?/m1/s1.
What are the key properties of [(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate?
[(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate has a molecular weight of 670.80 g/mol, XLogP of 7.05, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101074714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).