benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol

C56H78F2N2O11Si2 — CID 158397260

IUPACbenzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](c2ccc(NC(=O)OCc3ccccc3)cc2F)CCC12OCCO2.CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](c2ccc(NC(=O)OCc3ccccc3)cc2F)CCC1=O.OCCO
InChIInChI=1S/C28H38FNO5Si.C26H34FNO4Si.C2H6O2/c1-27(2,3)36(4,5)35-25-17-21(13-14-28(25)33-15-16-34-28)23-12-11-22(18-24(23)29)30-26(31)32-19-20-9-7-6-8-10-20;1-26(2,3)33(4,5)32-24-15-19(11-14-23(24)29)21-13-12-20(16-22(21)27)28-25(30)31-17-18-9-7-6-8-10-18;3-1-2-4/h6-12,18,21,25H,13-17,19H2,1-5H3,(H,30,31);6-10,12-13,16,19,24H,11,14-15,17H2,1-5H3,(H,28,30);3-4H,1-2H2/t21-,25+;19-,24+;/m11./s1
InChIKeyGXQVFARHNOOYBO-HYKUOUSYSA-N
MW1049.41 g/mol
LogP12.75
Rot. Bonds13

About benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol

benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol (PubChem CID 158397260) has the molecular formula C56H78F2N2O11Si2 and a molecular weight of 1049.41 g/mol. Its IUPAC name is benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol.

Molecular Properties

Compound Namebenzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol
PubChem CID158397260
Molecular FormulaC56H78F2N2O11Si2
Molecular Weight1049.41 g/mol
Exact Mass1048.51
IUPAC Namebenzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](c2ccc(NC(=O)OCc3ccccc3)cc2F)CCC12OCCO2.CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](c2ccc(NC(=O)OCc3ccccc3)cc2F)CCC1=O.OCCO
InChIInChI=1S/C28H38FNO5Si.C26H34FNO4Si.C2H6O2/c1-27(2,3)36(4,5)35-25-17-21(13-14-28(25)33-15-16-34-28)23-12-11-22(18-24(23)29)30-26(31)32-19-20-9-7-6-8-10-20;1-26(2,3)33(4,5)32-24-15-19(11-14-23(24)29)21-13-12-20(16-22(21)27)28-25(30)31-17-18-9-7-6-8-10-18;3-1-2-4/h6-12,18,21,25H,13-17,19H2,1-5H3,(H,30,31);6-10,12-13,16,19,24H,11,14-15,17H2,1-5H3,(H,28,30);3-4H,1-2H2/t21-,25+;19-,24+;/m11./s1
InChIKeyGXQVFARHNOOYBO-HYKUOUSYSA-N
XLogP12.75
TPSA171.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.41
LogP ≤ 512.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol with MolForge

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Related Compounds

benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline
CID 159734631
tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate
CID 91229016
benzyl N-[3-[8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]carbamate
CID 66783504
benzyl N-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]carbamate
CID 11232635
ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 67154749
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
CID 22245060
benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate
CID 140988545
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663
benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate
CID 166967831
benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate
CID 118974677

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol?
The IUPAC name of benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol (CID 158397260) is benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol.
What is the SMILES notation for benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol?
The canonical SMILES for benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](c2ccc(NC(=O)OCc3ccccc3)cc2F)CCC12OCCO2.CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](c2ccc(NC(=O)OCc3ccccc3)cc2F)CCC1=O.OCCO.
What is the InChIKey of benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol?
The InChIKey is GXQVFARHNOOYBO-HYKUOUSYSA-N. The full InChI is InChI=1S/C28H38FNO5Si.C26H34FNO4Si.C2H6O2/c1-27(2,3)36(4,5)35-25-17-21(13-14-28(25)33-15-16-34-28)23-12-11-22(18-24(23)29)30-26(31)32-19-20-9-7-6-8-10-20;1-26(2,3)33(4,5)32-24-15-19(11-14-23(24)29)21-13-12-20(16-22(21)27)28-25(30)31-17-18-9-7-6-8-10-18;3-1-2-4/h6-12,18,21,25H,13-17,19H2,1-5H3,(H,30,31);6-10,12-13,16,19,24H,11,14-15,17H2,1-5H3,(H,28,30);3-4H,1-2H2/t21-,25+;19-,24+;/m11./s1.
What are the key properties of benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol?
benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol has a molecular weight of 1049.41 g/mol, XLogP of 12.75, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol is sourced from PubChem (CID 158397260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).