methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate

C24H40O5Si — CID 122386854

IUPACmethyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate
SMILESCOC(=O)C1=C[C@H]2CC=C(OC)[C@@](CO[Si](C(C)C)(C(C)C)C(C)C)(C2=O)C1(C)C
InChIInChI=1S/C24H40O5Si/c1-15(2)30(16(3)4,17(5)6)29-14-24-20(27-9)12-11-18(21(24)25)13-19(22(26)28-10)23(24,7)8/h12-13,15-18H,11,14H2,1-10H3/t18-,24+/m1/s1
InChIKeyKCQSIXIKVDSCPL-KOSHJBKYSA-N
MW436.67 g/mol
LogP5.42
Rot. Bonds8

About methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate

methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate (PubChem CID 122386854) has the molecular formula C24H40O5Si and a molecular weight of 436.67 g/mol. Its IUPAC name is methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate
PubChem CID122386854
Molecular FormulaC24H40O5Si
Molecular Weight436.67 g/mol
Exact Mass436.26
IUPAC Namemethyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate
SMILESCOC(=O)C1=C[C@H]2CC=C(OC)[C@@](CO[Si](C(C)C)(C(C)C)C(C)C)(C2=O)C1(C)C
InChIInChI=1S/C24H40O5Si/c1-15(2)30(16(3)4,17(5)6)29-14-24-20(27-9)12-11-18(21(24)25)13-19(22(26)28-10)23(24,7)8/h12-13,15-18H,11,14H2,1-10H3/t18-,24+/m1/s1
InChIKeyKCQSIXIKVDSCPL-KOSHJBKYSA-N
XLogP5.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
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': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate?
The IUPAC name of methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate (CID 122386854) is methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate.
What is the SMILES notation for methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate?
The canonical SMILES for methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate is COC(=O)C1=C[C@H]2CC=C(OC)[C@@](CO[Si](C(C)C)(C(C)C)C(C)C)(C2=O)C1(C)C.
What is the InChIKey of methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate?
The InChIKey is KCQSIXIKVDSCPL-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H40O5Si/c1-15(2)30(16(3)4,17(5)6)29-14-24-20(27-9)12-11-18(21(24)25)13-19(22(26)28-10)23(24,7)8/h12-13,15-18H,11,14H2,1-10H3/t18-,24+/m1/s1.
What are the key properties of methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate?
methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate has a molecular weight of 436.67 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate is sourced from PubChem (CID 122386854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).