diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate

C25H32O4 — CID 102216954

IUPACdiethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C
InChIInChI=1S/C25H32O4/c1-6-28-21(26)19(22(27)29-7-2)20-24(5)13-12-18(23(24,3)4)25(20)14-16-10-8-9-11-17(16)15-25/h8-11,18H,6-7,12-15H2,1-5H3
InChIKeyAXRYCDUKKXCBMV-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.65
Rot. Bonds4

About diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate

diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate (PubChem CID 102216954) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate
PubChem CID102216954
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Namediethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C
InChIInChI=1S/C25H32O4/c1-6-28-21(26)19(22(27)29-7-2)20-24(5)13-12-18(23(24,3)4)25(20)14-16-10-8-9-11-17(16)15-25/h8-11,18H,6-7,12-15H2,1-5H3
InChIKeyAXRYCDUKKXCBMV-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate?
The IUPAC name of diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate (CID 102216954) is diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate.
What is the SMILES notation for diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate?
The canonical SMILES for diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C1C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C.
What is the InChIKey of diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate?
The InChIKey is AXRYCDUKKXCBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-6-28-21(26)19(22(27)29-7-2)20-24(5)13-12-18(23(24,3)4)25(20)14-16-10-8-9-11-17(16)15-25/h8-11,18H,6-7,12-15H2,1-5H3.
What are the key properties of diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate?
diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate has a molecular weight of 396.53 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate is sourced from PubChem (CID 102216954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).