tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate

C24H41NO6Si — CID 11397197

IUPACtert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H41NO6Si/c1-23(2,3)30-22(28)25-17-14-18(26)19(27)21(31-32(7,8)24(4,5)6)20(17)29-15-16-12-10-9-11-13-16/h9-13,17-21,26-27H,14-15H2,1-8H3,(H,25,28)/t17-,18-,19-,20+,21+/m1/s1
InChIKeyDBYCKFLIBHPVLQ-XKRYSZRTSA-N
MW467.68 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate

tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate (PubChem CID 11397197) has the molecular formula C24H41NO6Si and a molecular weight of 467.68 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate
PubChem CID11397197
Molecular FormulaC24H41NO6Si
Molecular Weight467.68 g/mol
Exact Mass467.27
IUPAC Nametert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H41NO6Si/c1-23(2,3)30-22(28)25-17-14-18(26)19(27)21(31-32(7,8)24(4,5)6)20(17)29-15-16-12-10-9-11-13-16/h9-13,17-21,26-27H,14-15H2,1-8H3,(H,25,28)/t17-,18-,19-,20+,21+/m1/s1
InChIKeyDBYCKFLIBHPVLQ-XKRYSZRTSA-N
XLogP3.98
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.68
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate
CID 158364614
tert-butyl N-[(3R,3aS,4R,6aR)-4-phenylmethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]carbamate
CID 122212288
methyl (2R,3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 11060198
tert-butyl N-[(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.1.0]hexanyl]carbamate
CID 140783948
benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate
CID 91459169
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate (CID 11397197) is tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate?
The InChIKey is DBYCKFLIBHPVLQ-XKRYSZRTSA-N. The full InChI is InChI=1S/C24H41NO6Si/c1-23(2,3)30-22(28)25-17-14-18(26)19(27)21(31-32(7,8)24(4,5)6)20(17)29-15-16-12-10-9-11-13-16/h9-13,17-21,26-27H,14-15H2,1-8H3,(H,25,28)/t17-,18-,19-,20+,21+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate?
tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate has a molecular weight of 467.68 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate is sourced from PubChem (CID 11397197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).