dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate

C24H40O5Si — CID 101213799

IUPACdimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate
SMILESCCCCC1=C[C@H]2C[C@@H](C=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C24H40O5Si/c1-9-10-11-17-12-13-19-15-18(14-17)16-24(21(25)27-5,22(26)28-6)20(19)29-30(7,8)23(2,3)4/h12-14,18-20H,9-11,15-16H2,1-8H3/t18-,19+,20+/m0/s1
InChIKeyGDPJUDYURIXEAW-XUVXKRRUSA-N
MW436.67 g/mol
LogP5.42
Rot. Bonds7

About dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate

dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate (PubChem CID 101213799) has the molecular formula C24H40O5Si and a molecular weight of 436.67 g/mol. Its IUPAC name is dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate
PubChem CID101213799
Molecular FormulaC24H40O5Si
Molecular Weight436.67 g/mol
Exact Mass436.26
IUPAC Namedimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate
SMILESCCCCC1=C[C@H]2C[C@@H](C=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C24H40O5Si/c1-9-10-11-17-12-13-19-15-18(14-17)16-24(21(25)27-5,22(26)28-6)20(19)29-30(7,8)23(2,3)4/h12-14,18-20H,9-11,15-16H2,1-8H3/t18-,19+,20+/m0/s1
InChIKeyGDPJUDYURIXEAW-XUVXKRRUSA-N
XLogP5.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.42
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'}

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Related Compounds

cis-dimethyl (3S,4R)-3-[(E)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate
CID 12122486
methyl (2S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate
CID 99772594
methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate
CID 99772595
dimethyl (1S,6S,7S)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate
CID 101213798
Methyl (6S,8AR)-6-{[tert-butyl(dimethyl)silyl]oxy}-5,5,8A-trimethyl-1-oxo-1,2,3,5,6,7,8,8A-octahydro-2-naphthalenecarboxylate
CID 117070790
cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate
CID 177430470

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate?
The IUPAC name of dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate (CID 101213799) is dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate.
What is the SMILES notation for dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate?
The canonical SMILES for dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate is CCCCC1=C[C@H]2C[C@@H](C=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate?
The InChIKey is GDPJUDYURIXEAW-XUVXKRRUSA-N. The full InChI is InChI=1S/C24H40O5Si/c1-9-10-11-17-12-13-19-15-18(14-17)16-24(21(25)27-5,22(26)28-6)20(19)29-30(7,8)23(2,3)4/h12-14,18-20H,9-11,15-16H2,1-8H3/t18-,19+,20+/m0/s1.
What are the key properties of dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate?
dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate has a molecular weight of 436.67 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate is sourced from PubChem (CID 101213799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).