methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate

C19H26O4Si — CID 90208872

IUPACmethyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)C=CC=C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C19H26O4Si/c1-21-18(20)19(15-22-14-16-10-6-5-7-11-16)13-9-8-12-17(19)23-24(2,3)4/h5-13,17H,14-15H2,1-4H3/t17-,19+/m1/s1
InChIKeyLNSANBBZQLJYJR-MJGOQNOKSA-N
MW346.50 g/mol
LogP3.71
Rot. Bonds7

About methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate

methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 90208872) has the molecular formula C19H26O4Si and a molecular weight of 346.50 g/mol. Its IUPAC name is methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate
PubChem CID90208872
Molecular FormulaC19H26O4Si
Molecular Weight346.50 g/mol
Exact Mass346.16
IUPAC Namemethyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)C=CC=C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C19H26O4Si/c1-21-18(20)19(15-22-14-16-10-6-5-7-11-16)13-9-8-12-17(19)23-24(2,3)4/h5-13,17H,14-15H2,1-4H3/t17-,19+/m1/s1
InChIKeyLNSANBBZQLJYJR-MJGOQNOKSA-N
XLogP3.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl 2-(phenylmethoxymethyl)-4-trimethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 174039853
trimethyl-[(1S,2R,5S,6R)-2-phenylmethoxy-6-(phenylmethoxymethyl)-5,6-bis(trimethylsilyloxy)cyclohex-3-en-1-yl]oxysilane
CID 100999150
methyl (5R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate
CID 126587243
methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 98389801
[3-butoxy-5-[(dimethylamino)methyl]-1,2-oxazol-4-yl]-[(1S,6R)-1-(phenylmethoxymethoxy)-6-trimethylsilyloxycyclohexa-2,4-dien-1-yl]methanone
CID 90208878
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 176541833
6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 156504201
2-amino-N-(1-phenylmethoxypropan-2-yl)acetamide
CID 119335277
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
acetic acid;phenylmethoxymethylbenzene
CID 175214238
methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate
CID 102595199

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate (CID 90208872) is methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate is COC(=O)[C@]1(COCc2ccccc2)C=CC=C[C@H]1O[Si](C)(C)C.
What is the InChIKey of methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is LNSANBBZQLJYJR-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H26O4Si/c1-21-18(20)19(15-22-14-16-10-6-5-7-11-16)13-9-8-12-17(19)23-24(2,3)4/h5-13,17H,14-15H2,1-4H3/t17-,19+/m1/s1.
What are the key properties of methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate?
methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 346.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 90208872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).