tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate

C29H43NO4Si — CID 58330028

IUPACtert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate
SMILESC=CC[C@@H](CO)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H43NO4Si/c1-8-15-23(21-31)20-24(30-27(32)34-28(2,3)4)22-33-35(29(5,6)7,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h8-14,16-19,23-24,31H,1,15,20-22H2,2-7H3,(H,30,32)/t23-,24+/m1/s1
InChIKeyRDNCHGOIVUFZGK-RPWUZVMVSA-N
MW497.75 g/mol
LogP5.03
Rot. Bonds11

About tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate

tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate (PubChem CID 58330028) has the molecular formula C29H43NO4Si and a molecular weight of 497.75 g/mol. Its IUPAC name is tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate
PubChem CID58330028
Molecular FormulaC29H43NO4Si
Molecular Weight497.75 g/mol
Exact Mass497.30
IUPAC Nametert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate
SMILESC=CC[C@@H](CO)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H43NO4Si/c1-8-15-23(21-31)20-24(30-27(32)34-28(2,3)4)22-33-35(29(5,6)7,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h8-14,16-19,23-24,31H,1,15,20-22H2,2-7H3,(H,30,32)/t23-,24+/m1/s1
InChIKeyRDNCHGOIVUFZGK-RPWUZVMVSA-N
XLogP5.03
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.75
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate (CID 58330028) is tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate is C=CC[C@@H](CO)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate?
The InChIKey is RDNCHGOIVUFZGK-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H43NO4Si/c1-8-15-23(21-31)20-24(30-27(32)34-28(2,3)4)22-33-35(29(5,6)7,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h8-14,16-19,23-24,31H,1,15,20-22H2,2-7H3,(H,30,32)/t23-,24+/m1/s1.
What are the key properties of tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate?
tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate has a molecular weight of 497.75 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]carbamate is sourced from PubChem (CID 58330028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).