[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C35H48O7Si — CID 101151501

IUPAC[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C35H48O7Si/c1-35(2,3)43(5,6)42-31-30(39-22-25-15-11-8-12-16-25)29(23-38-21-24-13-9-7-10-14-24)40-34(37-4)32(31)41-33(36)28-20-26-17-18-27(28)19-26/h7-18,26-32,34H,19-23H2,1-6H3/t26-,27+,28-,29+,30+,31-,32+,34-/m0/s1
InChIKeyXGXXWSJCWSMEFQ-IEUOGLJTSA-N
MW608.85 g/mol
LogP6.67
Rot. Bonds12

About [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101151501) has the molecular formula C35H48O7Si and a molecular weight of 608.85 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101151501
Molecular FormulaC35H48O7Si
Molecular Weight608.85 g/mol
Exact Mass608.32
IUPAC Name[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C35H48O7Si/c1-35(2,3)43(5,6)42-31-30(39-22-25-15-11-8-12-16-25)29(23-38-21-24-13-9-7-10-14-24)40-34(37-4)32(31)41-33(36)28-20-26-17-18-27(28)19-26/h7-18,26-32,34H,19-23H2,1-6H3/t26-,27+,28-,29+,30+,31-,32+,34-/m0/s1
InChIKeyXGXXWSJCWSMEFQ-IEUOGLJTSA-N
XLogP6.67
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.85
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 132937829
tert-butyl-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
CID 132937828
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 101051834
tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane
CID 100965665
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2S,3R,4R,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-trimethylsilyloxyoxan-4-yl]oxy-trimethylsilane
CID 10940274
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate
CID 102369700
[(2R,3R,4S,5R,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102271709

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101151501) is [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XGXXWSJCWSMEFQ-IEUOGLJTSA-N. The full InChI is InChI=1S/C35H48O7Si/c1-35(2,3)43(5,6)42-31-30(39-22-25-15-11-8-12-16-25)29(23-38-21-24-13-9-7-10-14-24)40-34(37-4)32(31)41-33(36)28-20-26-17-18-27(28)19-26/h7-18,26-32,34H,19-23H2,1-6H3/t26-,27+,28-,29+,30+,31-,32+,34-/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 608.85 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101151501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).