prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate

C43H41N3O9 — CID 6732810

IUPACprop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate
SMILESC=CCOC(=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)N[C@H](C(=O)OC)C(C)C)c1ccccc12
InChIInChI=1S/C43H41N3O9/c1-5-24-54-38(48)32-35-40(50)55-36(27-16-10-7-11-17-27)34(26-14-8-6-9-15-26)46(35)37(28-20-22-29(47)23-21-28)43(32)30-18-12-13-19-31(30)45(41(43)51)42(52)44-33(25(2)3)39(49)53-4/h5-23,25,32-37,47H,1,24H2,2-4H3,(H,44,52)/t32-,33-,34-,35-,36+,37+,43-/m0/s1
InChIKeyVPQBEOIRQSKEMQ-IDJCRELNSA-N
MW743.81 g/mol
LogP5.69
Rot. Bonds9

About prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate

prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate (PubChem CID 6732810) has the molecular formula C43H41N3O9 and a molecular weight of 743.81 g/mol. Its IUPAC name is prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate
PubChem CID6732810
Molecular FormulaC43H41N3O9
Molecular Weight743.81 g/mol
Exact Mass743.28
IUPAC Nameprop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate
SMILESC=CCOC(=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)N[C@H](C(=O)OC)C(C)C)c1ccccc12
InChIInChI=1S/C43H41N3O9/c1-5-24-54-38(48)32-35-40(50)55-36(27-16-10-7-11-17-27)34(26-14-8-6-9-15-26)46(35)37(28-20-22-29(47)23-21-28)43(32)30-18-12-13-19-31(30)45(41(43)51)42(52)44-33(25(2)3)39(49)53-4/h5-23,25,32-37,47H,1,24H2,2-4H3,(H,44,52)/t32-,33-,34-,35-,36+,37+,43-/m0/s1
InChIKeyVPQBEOIRQSKEMQ-IDJCRELNSA-N
XLogP5.69
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.81
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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 (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate (CID 6732810) is prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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 (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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 (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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](c2ccc(O)cc2)[C@@]12C(=O)N(C(=O)N[C@H](C(=O)OC)C(C)C)c1ccccc12.
What is the InChIKey of prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate?
The InChIKey is VPQBEOIRQSKEMQ-IDJCRELNSA-N. The full InChI is InChI=1S/C43H41N3O9/c1-5-24-54-38(48)32-35-40(50)55-36(27-16-10-7-11-17-27)34(26-14-8-6-9-15-26)46(35)37(28-20-22-29(47)23-21-28)43(32)30-18-12-13-19-31(30)45(41(43)51)42(52)44-33(25(2)3)39(49)53-4/h5-23,25,32-37,47H,1,24H2,2-4H3,(H,44,52)/t32-,33-,34-,35-,36+,37+,43-/m0/s1.
What are the key properties of prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate?
prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate has a molecular weight of 743.81 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylate is sourced from PubChem (CID 6732810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).