2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C48H45N3O8 — CID 6732215

IUPAC2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESC=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(O)cc2)[C@@]12C(=O)N(C(=O)OCCOC)c1ccc(C#CC3=CCCCC3)cc12
InChIInChI=1S/C48H45N3O8/c1-3-27-49-44(53)39-41-45(54)59-42(34-17-11-6-12-18-34)40(33-15-9-5-10-16-33)51(41)43(35-22-24-36(52)25-23-35)48(39)37-30-32(20-19-31-13-7-4-8-14-31)21-26-38(37)50(46(48)55)47(56)58-29-28-57-2/h3,5-6,9-13,15-18,21-26,30,39-43,52H,1,4,7-8,14,27-29H2,2H3,(H,49,53)/t39-,40-,41-,42+,43+,48-/m0/s1
InChIKeySBCYSQLWYCEQAD-MVCKIWJTSA-N
MW791.90 g/mol
LogP6.99
Rot. Bonds9

About 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6732215) has the molecular formula C48H45N3O8 and a molecular weight of 791.90 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
PubChem CID6732215
Molecular FormulaC48H45N3O8
Molecular Weight791.90 g/mol
Exact Mass791.32
IUPAC Name2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESC=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(O)cc2)[C@@]12C(=O)N(C(=O)OCCOC)c1ccc(C#CC3=CCCCC3)cc12
InChIInChI=1S/C48H45N3O8/c1-3-27-49-44(53)39-41-45(54)59-42(34-17-11-6-12-18-34)40(33-15-9-5-10-16-33)51(41)43(35-22-24-36(52)25-23-35)48(39)37-30-32(20-19-31-13-7-4-8-14-31)21-26-38(37)50(46(48)55)47(56)58-29-28-57-2/h3,5-6,9-13,15-18,21-26,30,39-43,52H,1,4,7-8,14,27-29H2,2H3,(H,49,53)/t39-,40-,41-,42+,43+,48-/m0/s1
InChIKeySBCYSQLWYCEQAD-MVCKIWJTSA-N
XLogP6.99
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.90
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The IUPAC name of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6732215) is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.
What is the SMILES notation for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The canonical SMILES for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(O)cc2)[C@@]12C(=O)N(C(=O)OCCOC)c1ccc(C#CC3=CCCCC3)cc12.
What is the InChIKey of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The InChIKey is SBCYSQLWYCEQAD-MVCKIWJTSA-N. The full InChI is InChI=1S/C48H45N3O8/c1-3-27-49-44(53)39-41-45(54)59-42(34-17-11-6-12-18-34)40(33-15-9-5-10-16-33)51(41)43(35-22-24-36(52)25-23-35)48(39)37-30-32(20-19-31-13-7-4-8-14-31)21-26-38(37)50(46(48)55)47(56)58-29-28-57-2/h3,5-6,9-13,15-18,21-26,30,39-43,52H,1,4,7-8,14,27-29H2,2H3,(H,49,53)/t39-,40-,41-,42+,43+,48-/m0/s1.
What are the key properties of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 791.90 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6732215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).