ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate

C28H29NO6 — CID 11612596

IUPACethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate
SMILESCCOC(=O)C(C#N)C1C[C@H](c2ccccc2)C2(C(=O)OC(C)(C)OC2=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H29NO6/c1-4-33-24(30)21(17-29)20-15-22(18-11-7-5-8-12-18)28(23(16-20)19-13-9-6-10-14-19)25(31)34-27(2,3)35-26(28)32/h5-14,20-23H,4,15-16H2,1-3H3/t20?,21?,22-,23+
InChIKeyKMFLZYYUMCRBKQ-MYNGYRLFSA-N
MW475.54 g/mol
LogP4.49
Rot. Bonds5

About ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate

ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate (PubChem CID 11612596) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate
PubChem CID11612596
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Nameethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate
SMILESCCOC(=O)C(C#N)C1C[C@H](c2ccccc2)C2(C(=O)OC(C)(C)OC2=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H29NO6/c1-4-33-24(30)21(17-29)20-15-22(18-11-7-5-8-12-18)28(23(16-20)19-13-9-6-10-14-19)25(31)34-27(2,3)35-26(28)32/h5-14,20-23H,4,15-16H2,1-3H3/t20?,21?,22-,23+
InChIKeyKMFLZYYUMCRBKQ-MYNGYRLFSA-N
XLogP4.49
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate?
The IUPAC name of ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate (CID 11612596) is ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate is CCOC(=O)C(C#N)C1C[C@H](c2ccccc2)C2(C(=O)OC(C)(C)OC2=O)[C@H](c2ccccc2)C1.
What is the InChIKey of ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate?
The InChIKey is KMFLZYYUMCRBKQ-MYNGYRLFSA-N. The full InChI is InChI=1S/C28H29NO6/c1-4-33-24(30)21(17-29)20-15-22(18-11-7-5-8-12-18)28(23(16-20)19-13-9-6-10-14-19)25(31)34-27(2,3)35-26(28)32/h5-14,20-23H,4,15-16H2,1-3H3/t20?,21?,22-,23+.
What are the key properties of ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate?
ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate has a molecular weight of 475.54 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate is sourced from PubChem (CID 11612596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).