tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate

C38H57NO5Si — CID 57327216

IUPACtert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate
SMILESC=CC[C@@H]1C[C@@H](C)CC(=O)[C@H]1C(O)CCCN(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H57NO5Si/c1-9-18-30-27-29(2)28-34(41)35(30)33(40)23-16-24-39(36(42)44-37(3,4)5)25-17-26-43-45(38(6,7)8,31-19-12-10-13-20-31)32-21-14-11-15-22-32/h9-15,19-22,29-30,33,35,40H,1,16-18,23-28H2,2-8H3/t29-,30-,33?,35-/m1/s1
InChIKeyCKZJOJBBASGMPD-GTRCUCHYSA-N
MW635.96 g/mol
LogP7.14
Rot. Bonds14

About tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate

tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate (PubChem CID 57327216) has the molecular formula C38H57NO5Si and a molecular weight of 635.96 g/mol. Its IUPAC name is tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate
PubChem CID57327216
Molecular FormulaC38H57NO5Si
Molecular Weight635.96 g/mol
Exact Mass635.40
IUPAC Nametert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate
SMILESC=CC[C@@H]1C[C@@H](C)CC(=O)[C@H]1C(O)CCCN(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H57NO5Si/c1-9-18-30-27-29(2)28-34(41)35(30)33(40)23-16-24-39(36(42)44-37(3,4)5)25-17-26-43-45(38(6,7)8,31-19-12-10-13-20-31)32-21-14-11-15-22-32/h9-15,19-22,29-30,33,35,40H,1,16-18,23-28H2,2-8H3/t29-,30-,33?,35-/m1/s1
InChIKeyCKZJOJBBASGMPD-GTRCUCHYSA-N
XLogP7.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.96
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-but-3-enyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]carbamate
CID 71489209
tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 53474073
tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
CID 11365406
trans-(1R,2R)-2-[(1R)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyheptyl]-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 53247787
benzyl 5-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 123263699
(3S)-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-3-ol
CID 174143208
(4S)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-1-en-4-ol
CID 11003481
tert-butyl 5-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-methylpentanoate
CID 166525128
tert-butyl 3-[(2R,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]-3-hydroxypropanoate
CID 101042951
12-[tert-butyl(diphenyl)silyl]oxydodec-1-en-6-ol
CID 168962199
prop-2-enyl 2-acetyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate
CID 58842048
[(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 11342782

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate (CID 57327216) is tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate is C=CC[C@@H]1C[C@@H](C)CC(=O)[C@H]1C(O)CCCN(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate?
The InChIKey is CKZJOJBBASGMPD-GTRCUCHYSA-N. The full InChI is InChI=1S/C38H57NO5Si/c1-9-18-30-27-29(2)28-34(41)35(30)33(40)23-16-24-39(36(42)44-37(3,4)5)25-17-26-43-45(38(6,7)8,31-19-12-10-13-20-31)32-21-14-11-15-22-32/h9-15,19-22,29-30,33,35,40H,1,16-18,23-28H2,2-8H3/t29-,30-,33?,35-/m1/s1.
What are the key properties of tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate?
tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate has a molecular weight of 635.96 g/mol, XLogP of 7.14, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate is sourced from PubChem (CID 57327216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).