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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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).