ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate

C27H35NO4 — CID 124891614

IUPACethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\N[C@]2(C)CCCC[C@@H]2[C@]12C=C(C)[C@H](c1cc(C)ccc1OC)CC2=O
InChIInChI=1S/C27H35NO4/c1-6-32-25(30)15-23-27(22-9-7-8-12-26(22,4)28-23)16-18(3)19(14-24(27)29)20-13-17(2)10-11-21(20)31-5/h10-11,13,15-16,19,22,28H,6-9,12,14H2,1-5H3/b23-15-/t19-,22+,26-,27-/m1/s1
InChIKeyWQVSDWDDNOWAJV-WRSHRIPBSA-N
MW437.58 g/mol
LogP4.99
Rot. Bonds4

About ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate

ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate (PubChem CID 124891614) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate
PubChem CID124891614
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Nameethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\N[C@]2(C)CCCC[C@@H]2[C@]12C=C(C)[C@H](c1cc(C)ccc1OC)CC2=O
InChIInChI=1S/C27H35NO4/c1-6-32-25(30)15-23-27(22-9-7-8-12-26(22,4)28-23)16-18(3)19(14-24(27)29)20-13-17(2)10-11-21(20)31-5/h10-11,13,15-16,19,22,28H,6-9,12,14H2,1-5H3/b23-15-/t19-,22+,26-,27-/m1/s1
InChIKeyWQVSDWDDNOWAJV-WRSHRIPBSA-N
XLogP4.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate (CID 124891614) is ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate is CCOC(=O)/C=C1\N[C@]2(C)CCCC[C@@H]2[C@]12C=C(C)[C@H](c1cc(C)ccc1OC)CC2=O.
What is the InChIKey of ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate?
The InChIKey is WQVSDWDDNOWAJV-WRSHRIPBSA-N. The full InChI is InChI=1S/C27H35NO4/c1-6-32-25(30)15-23-27(22-9-7-8-12-26(22,4)28-23)16-18(3)19(14-24(27)29)20-13-17(2)10-11-21(20)31-5/h10-11,13,15-16,19,22,28H,6-9,12,14H2,1-5H3/b23-15-/t19-,22+,26-,27-/m1/s1.
What are the key properties of ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate?
ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate has a molecular weight of 437.58 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate is sourced from PubChem (CID 124891614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).