methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate

C34H42O5Si — CID 102211158

IUPACmethyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(OCc2ccc(OC)cc2)CCC=C[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H42O5Si/c1-32(2,3)40(29-15-9-7-10-16-29,30-17-11-8-12-18-30)39-26-33(4)23-13-14-24-34(33,31(35)37-6)38-25-27-19-21-28(36-5)22-20-27/h7-13,15-23H,14,24-26H2,1-6H3/t33-,34-/m1/s1
InChIKeyUXVZZJKJAIIXHI-KKLWWLSJSA-N
MW558.79 g/mol
LogP6.06
Rot. Bonds10

About methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate

methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate (PubChem CID 102211158) has the molecular formula C34H42O5Si and a molecular weight of 558.79 g/mol. Its IUPAC name is methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate
PubChem CID102211158
Molecular FormulaC34H42O5Si
Molecular Weight558.79 g/mol
Exact Mass558.28
IUPAC Namemethyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(OCc2ccc(OC)cc2)CCC=C[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H42O5Si/c1-32(2,3)40(29-15-9-7-10-16-29,30-17-11-8-12-18-30)39-26-33(4)23-13-14-24-34(33,31(35)37-6)38-25-27-19-21-28(36-5)22-20-27/h7-13,15-23H,14,24-26H2,1-6H3/t33-,34-/m1/s1
InChIKeyUXVZZJKJAIIXHI-KKLWWLSJSA-N
XLogP6.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate
CID 102211154
methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate
CID 142526845
benzyl N-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]carbamate
CID 68527039
(3R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-methylpentan-2-one
CID 11179358
(E)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-2-methylpent-3-enoic acid
CID 102263688
(1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
CID 11274421
5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
[(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate
CID 11445384
6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one
CID 150353604
benzyl N-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-N-methylcarbamate
CID 58777440
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate (CID 102211158) is methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@]1(OCc2ccc(OC)cc2)CCC=C[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is UXVZZJKJAIIXHI-KKLWWLSJSA-N. The full InChI is InChI=1S/C34H42O5Si/c1-32(2,3)40(29-15-9-7-10-16-29,30-17-11-8-12-18-30)39-26-33(4)23-13-14-24-34(33,31(35)37-6)38-25-27-19-21-28(36-5)22-20-27/h7-13,15-23H,14,24-26H2,1-6H3/t33-,34-/m1/s1.
What are the key properties of methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate?
methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 558.79 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102211158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).