benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C29H41NO7Si — CID 10816343

IUPACbenzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)N(C(=O)OCc3ccccc3)C(O)(c3ccccc3)[C@H]2O1
InChIInChI=1S/C29H41NO7Si/c1-27(2,3)38(6,7)37-23-22(18-31)30(26(32)34-19-20-14-10-8-11-15-20)29(33,21-16-12-9-13-17-21)25-24(23)35-28(4,5)36-25/h8-17,22-25,31,33H,18-19H2,1-7H3/t22-,23-,24+,25+,29?/m1/s1
InChIKeyPQUBCHRKJZWGFH-BXXJIKLGSA-N
MW543.73 g/mol
LogP4.76
Rot. Bonds6

About benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 10816343) has the molecular formula C29H41NO7Si and a molecular weight of 543.73 g/mol. Its IUPAC name is benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID10816343
Molecular FormulaC29H41NO7Si
Molecular Weight543.73 g/mol
Exact Mass543.27
IUPAC Namebenzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)N(C(=O)OCc3ccccc3)C(O)(c3ccccc3)[C@H]2O1
InChIInChI=1S/C29H41NO7Si/c1-27(2,3)38(6,7)37-23-22(18-31)30(26(32)34-19-20-14-10-8-11-15-20)29(33,21-16-12-9-13-17-21)25-24(23)35-28(4,5)36-25/h8-17,22-25,31,33H,18-19H2,1-7H3/t22-,23-,24+,25+,29?/m1/s1
InChIKeyPQUBCHRKJZWGFH-BXXJIKLGSA-N
XLogP4.76
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

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CID 102183815
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CID 24787028
benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10719847
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CID 23231497
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
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benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
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CID 11728979
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CID 59518028

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 10816343) is benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)N(C(=O)OCc3ccccc3)C(O)(c3ccccc3)[C@H]2O1.
What is the InChIKey of benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is PQUBCHRKJZWGFH-BXXJIKLGSA-N. The full InChI is InChI=1S/C29H41NO7Si/c1-27(2,3)38(6,7)37-23-22(18-31)30(26(32)34-19-20-14-10-8-11-15-20)29(33,21-16-12-9-13-17-21)25-24(23)35-28(4,5)36-25/h8-17,22-25,31,33H,18-19H2,1-7H3/t22-,23-,24+,25+,29?/m1/s1.
What are the key properties of benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 543.73 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 10816343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).