(1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol

C19H29BrO3Si — CID 10787877

IUPAC(1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1Br
InChIInChI=1S/C19H29BrO3Si/c1-19(2,3)24(4,5)23-15-11-12-16(18(21)17(15)20)22-13-14-9-7-6-8-10-14/h6-12,15-18,21H,13H2,1-5H3/t15-,16+,17+,18-/m0/s1
InChIKeyCBABHERMACSYKF-MLHJIOFPSA-N
MW413.43 g/mol
LogP4.66
Rot. Bonds5

About (1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol

(1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol (PubChem CID 10787877) has the molecular formula C19H29BrO3Si and a molecular weight of 413.43 g/mol. Its IUPAC name is (1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol
PubChem CID10787877
Molecular FormulaC19H29BrO3Si
Molecular Weight413.43 g/mol
Exact Mass412.11
IUPAC Name(1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1Br
InChIInChI=1S/C19H29BrO3Si/c1-19(2,3)24(4,5)23-15-11-12-16(18(21)17(15)20)22-13-14-9-7-6-8-10-14/h6-12,15-18,21H,13H2,1-5H3/t15-,16+,17+,18-/m0/s1
InChIKeyCBABHERMACSYKF-MLHJIOFPSA-N
XLogP4.66
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
CID 99772660
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
(2S,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-phenylmethoxyoxan-3-ol
CID 14160927
benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate
CID 11049084
(1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol
CID 10971543
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858
tert-butyl-dimethyl-[[(1R,2S,5S,7R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]methoxy]silane
CID 11100548
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
(2R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 71166590
methyl (2R,3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 11060198
(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol
CID 101116684

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol?
The IUPAC name of (1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol (CID 10787877) is (1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol.
What is the SMILES notation for (1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol?
The canonical SMILES for (1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol is CC(C)(C)[Si](C)(C)O[C@H]1C=C[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1Br.
What is the InChIKey of (1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol?
The InChIKey is CBABHERMACSYKF-MLHJIOFPSA-N. The full InChI is InChI=1S/C19H29BrO3Si/c1-19(2,3)24(4,5)23-15-11-12-16(18(21)17(15)20)22-13-14-9-7-6-8-10-14/h6-12,15-18,21H,13H2,1-5H3/t15-,16+,17+,18-/m0/s1.
What are the key properties of (1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol?
(1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol has a molecular weight of 413.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol is sourced from PubChem (CID 10787877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).