benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate

C22H35NO4Si — CID 139249222

IUPACbenzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC=C(CCNC(=O)OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C22H35NO4Si/c1-22(2,3)28(4,5)27-19-13-9-12-18(20(19)24)14-15-23-21(25)26-16-17-10-7-6-8-11-17/h6-8,10-12,19-20,24H,9,13-16H2,1-5H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyOFMSNUUZDIXYDD-UXHICEINSA-N
MW405.61 g/mol
LogP4.77
Rot. Bonds7

About benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate

benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate (PubChem CID 139249222) has the molecular formula C22H35NO4Si and a molecular weight of 405.61 g/mol. Its IUPAC name is benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate
PubChem CID139249222
Molecular FormulaC22H35NO4Si
Molecular Weight405.61 g/mol
Exact Mass405.23
IUPAC Namebenzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC=C(CCNC(=O)OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C22H35NO4Si/c1-22(2,3)28(4,5)27-19-13-9-12-18(20(19)24)14-15-23-21(25)26-16-17-10-7-6-8-11-17/h6-8,10-12,19-20,24H,9,13-16H2,1-5H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyOFMSNUUZDIXYDD-UXHICEINSA-N
XLogP4.77
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 54.77
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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Related Compounds

benzyl N-[3-[8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]carbamate
CID 66783504
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
benzyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxycarbonylamino]cyclohexyl]carbamate
CID 142754448
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 86665966
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentyl]carbamate
CID 10918212
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid
CID 175444321
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
CID 11112534

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate (CID 139249222) is benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate is CC(C)(C)[Si](C)(C)O[C@@H]1CCC=C(CCNC(=O)OCc2ccccc2)[C@@H]1O.
What is the InChIKey of benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate?
The InChIKey is OFMSNUUZDIXYDD-UXHICEINSA-N. The full InChI is InChI=1S/C22H35NO4Si/c1-22(2,3)28(4,5)27-19-13-9-12-18(20(19)24)14-15-23-21(25)26-16-17-10-7-6-8-11-17/h6-8,10-12,19-20,24H,9,13-16H2,1-5H3,(H,23,25)/t19-,20+/m1/s1.
What are the key properties of benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate?
benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate has a molecular weight of 405.61 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate is sourced from PubChem (CID 139249222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).