methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate

C26H37NO6Si — CID 11488679

IUPACmethyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2CC[Si](C)(C)O[C@@]21C
InChIInChI=1S/C26H37NO6Si/c1-25-21(15-16-34(4,5)33-25)23(29)27(17-18-11-13-20(31-2)14-12-18)26(25,24(30)32-3)22(28)19-9-7-6-8-10-19/h7,9,11-14,19,21-22,28H,6,8,10,15-17H2,1-5H3/t19-,21+,22+,25+,26+/m1/s1
InChIKeyNHYSMJOFOJMEBZ-DEZQZRQMSA-N
MW487.67 g/mol
LogP3.67
Rot. Bonds6

About methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate

methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate (PubChem CID 11488679) has the molecular formula C26H37NO6Si and a molecular weight of 487.67 g/mol. Its IUPAC name is methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate
PubChem CID11488679
Molecular FormulaC26H37NO6Si
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC Namemethyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2CC[Si](C)(C)O[C@@]21C
InChIInChI=1S/C26H37NO6Si/c1-25-21(15-16-34(4,5)33-25)23(29)27(17-18-11-13-20(31-2)14-12-18)26(25,24(30)32-3)22(28)19-9-7-6-8-10-19/h7,9,11-14,19,21-22,28H,6,8,10,15-17H2,1-5H3/t19-,21+,22+,25+,26+/m1/s1
InChIKeyNHYSMJOFOJMEBZ-DEZQZRQMSA-N
XLogP3.67
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate?
The IUPAC name of methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate (CID 11488679) is methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate.
What is the SMILES notation for methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate?
The canonical SMILES for methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate is COC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2CC[Si](C)(C)O[C@@]21C.
What is the InChIKey of methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate?
The InChIKey is NHYSMJOFOJMEBZ-DEZQZRQMSA-N. The full InChI is InChI=1S/C26H37NO6Si/c1-25-21(15-16-34(4,5)33-25)23(29)27(17-18-11-13-20(31-2)14-12-18)26(25,24(30)32-3)22(28)19-9-7-6-8-10-19/h7,9,11-14,19,21-22,28H,6,8,10,15-17H2,1-5H3/t19-,21+,22+,25+,26+/m1/s1.
What are the key properties of methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate?
methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate has a molecular weight of 487.67 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate is sourced from PubChem (CID 11488679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).