prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate

C47H42IN3O8 — CID 6732755

About prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate

prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate (PubChem CID 6732755) has the molecular formula C47H42IN3O8 and a molecular weight of 903.77 g/mol. Its IUPAC name is prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate
• PubChem CID: 6732755
• Molecular Formula: C47H42IN3O8
• Molecular Weight: 903.77 g/mol
• Exact Mass: 903.20
• IUPAC Name: prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate
• SMILES: C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2cccc(OCCO)c2)[C@]12C(=O)N(C(=O)N[C@H](C)c1ccccc1)c1ccc(I)cc12
• InChI: InChI=1S/C47H42IN3O8/c1-3-25-58-43(53)38-40-44(54)59-41(32-18-11-6-12-19-32)39(31-16-9-5-10-17-31)51(40)42(33-20-13-21-35(27-33)57-26-24-52)47(38)36-28-34(48)22-23-37(36)50(45(47)55)46(56)49-29(2)30-14-7-4-8-15-30/h3-23,27-29,38-42,52H,1,24-26H2,2H3,(H,49,56)/t29-,38-,39-,40-,41+,42+,47-/m1/s1
• InChIKey: DJANWICYLXSIBO-QJPLCJQZSA-N
• XLogP: 7.53
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.77
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate?

The IUPAC name of prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate (CID 6732755) is prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate.

What is the SMILES notation for prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate?

The canonical SMILES for prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate is C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2cccc(OCCO)c2)[C@]12C(=O)N(C(=O)N[C@H](C)c1ccccc1)c1ccc(I)cc12.

What is the InChIKey of prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate?

The InChIKey is DJANWICYLXSIBO-QJPLCJQZSA-N. The full InChI is InChI=1S/C47H42IN3O8/c1-3-25-58-43(53)38-40-44(54)59-41(32-18-11-6-12-19-32)39(31-16-9-5-10-17-31)51(40)42(33-20-13-21-35(27-33)57-26-24-52)47(38)36-28-34(48)22-23-37(36)50(45(47)55)46(56)49-29(2)30-14-7-4-8-15-30/h3-23,27-29,38-42,52H,1,24-26H2,2H3,(H,49,56)/t29-,38-,39-,40-,41+,42+,47-/m1/s1.

What are the key properties of prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate?

prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate has a molecular weight of 903.77 g/mol, XLogP of 7.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-5'-iodo-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate is sourced from PubChem (CID 6732755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).