methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate

C24H35NO7Si — CID 10885280

IUPACmethyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)OCc2ccccc2)[C@H](O[Si](C)(C)C)C=CC[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H35NO7Si/c1-23(2)30-16-19(31-23)18-13-10-14-20(32-33(4,5)6)24(18,21(26)28-3)25-22(27)29-15-17-11-8-7-9-12-17/h7-12,14,18-20H,13,15-16H2,1-6H3,(H,25,27)/t18-,19+,20+,24+/m0/s1
InChIKeyGBQXQPZEWQWOBW-UECWXEIQSA-N
MW477.63 g/mol
LogP3.77
Rot. Bonds7

About methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate

methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate (PubChem CID 10885280) has the molecular formula C24H35NO7Si and a molecular weight of 477.63 g/mol. Its IUPAC name is methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
PubChem CID10885280
Molecular FormulaC24H35NO7Si
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Namemethyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)OCc2ccccc2)[C@H](O[Si](C)(C)C)C=CC[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H35NO7Si/c1-23(2)30-16-19(31-23)18-13-10-14-20(32-33(4,5)6)24(18,21(26)28-3)25-22(27)29-15-17-11-8-7-9-12-17/h7-12,14,18-20H,13,15-16H2,1-6H3,(H,25,27)/t18-,19+,20+,24+/m0/s1
InChIKeyGBQXQPZEWQWOBW-UECWXEIQSA-N
XLogP3.77
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate (CID 10885280) is methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate is COC(=O)[C@]1(NC(=O)OCc2ccccc2)[C@H](O[Si](C)(C)C)C=CC[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is GBQXQPZEWQWOBW-UECWXEIQSA-N. The full InChI is InChI=1S/C24H35NO7Si/c1-23(2)30-16-19(31-23)18-13-10-14-20(32-33(4,5)6)24(18,21(26)28-3)25-22(27)29-15-17-11-8-7-9-12-17/h7-12,14,18-20H,13,15-16H2,1-6H3,(H,25,27)/t18-,19+,20+,24+/m0/s1.
What are the key properties of methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 477.63 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10885280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).