diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate

C24H38O5Si — CID 135055525

IUPACdiethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C2=C/C/C=C\[C@H]3[C@@H](CO[Si]3(C(C)C)C(C)C)[C@@H]2C1
InChIInChI=1S/C24H38O5Si/c1-7-27-22(25)24(23(26)28-8-2)13-18-11-9-10-12-21-20(19(18)14-24)15-29-30(21,16(3)4)17(5)6/h10-12,16-17,19-21H,7-9,13-15H2,1-6H3/b12-10-,18-11-/t19-,20+,21+/m1/s1
InChIKeyWHDLVSBDEQHZMD-GIKMEDMPSA-N
MW434.65 g/mol
LogP5.18
Rot. Bonds6

About diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate

diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate (PubChem CID 135055525) has the molecular formula C24H38O5Si and a molecular weight of 434.65 g/mol. Its IUPAC name is diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate
PubChem CID135055525
Molecular FormulaC24H38O5Si
Molecular Weight434.65 g/mol
Exact Mass434.25
IUPAC Namediethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C2=C/C/C=C\[C@H]3[C@@H](CO[Si]3(C(C)C)C(C)C)[C@@H]2C1
InChIInChI=1S/C24H38O5Si/c1-7-27-22(25)24(23(26)28-8-2)13-18-11-9-10-12-21-20(19(18)14-24)15-29-30(21,16(3)4)17(5)6/h10-12,16-17,19-21H,7-9,13-15H2,1-6H3/b12-10-,18-11-/t19-,20+,21+/m1/s1
InChIKeyWHDLVSBDEQHZMD-GIKMEDMPSA-N
XLogP5.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 10735625
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
Diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 11223559
ethyl 2-[(1R,2R)-4,4-dimethyl-2-[(E)-3-trimethylsilylprop-1-enyl]cyclopentyl]acetate
CID 14608161
Diethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 101259782
Diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 101259783
diethyl (1S,2R,6R,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate
CID 101350464
diethyl (3aR,4Z,9aR)-3-methylidene-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate
CID 101770025
cis-dimethyl (2S,4R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
CID 135028109
ethyl 2-[(2R)-4,4-dimethyl-2-[(E)-3-trimethylsilylprop-1-enyl]cyclopentyl]acetate
CID 135049386
diethyl (3S,3aS)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135069717

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate?
The IUPAC name of diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate (CID 135055525) is diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate.
What is the SMILES notation for diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate?
The canonical SMILES for diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C/C2=C/C/C=C\[C@H]3[C@@H](CO[Si]3(C(C)C)C(C)C)[C@@H]2C1.
What is the InChIKey of diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate?
The InChIKey is WHDLVSBDEQHZMD-GIKMEDMPSA-N. The full InChI is InChI=1S/C24H38O5Si/c1-7-27-22(25)24(23(26)28-8-2)13-18-11-9-10-12-21-20(19(18)14-24)15-29-30(21,16(3)4)17(5)6/h10-12,16-17,19-21H,7-9,13-15H2,1-6H3/b12-10-,18-11-/t19-,20+,21+/m1/s1.
What are the key properties of diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate?
diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate has a molecular weight of 434.65 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate is sourced from PubChem (CID 135055525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).