[(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate

C25H44O5Si — CID 134840509

IUPAC[(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate
SMILESCOC1=CCC2C[C@H](COC(C)=O)C(C)(C)[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)C2=O
InChIInChI=1S/C25H44O5Si/c1-16(2)31(17(3)4,18(5)6)30-15-25-22(28-10)12-11-20(23(25)27)13-21(24(25,8)9)14-29-19(7)26/h12,16-18,20-21H,11,13-15H2,1-10H3/t20?,21-,25+/m1/s1
InChIKeyLNTGUKIVLFXRJR-JKFCNMRKSA-N
MW452.71 g/mol
LogP5.89
Rot. Bonds9

About [(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate

[(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate (PubChem CID 134840509) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is [(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate.

Molecular Properties

Compound Name[(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate
PubChem CID134840509
Molecular FormulaC25H44O5Si
Molecular Weight452.71 g/mol
Exact Mass452.30
IUPAC Name[(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate
SMILESCOC1=CCC2C[C@H](COC(C)=O)C(C)(C)[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)C2=O
InChIInChI=1S/C25H44O5Si/c1-16(2)31(17(3)4,18(5)6)30-15-25-22(28-10)12-11-20(23(25)27)13-21(24(25,8)9)14-29-19(7)26/h12,16-18,20-21H,11,13-15H2,1-10H3/t20?,21-,25+/m1/s1
InChIKeyLNTGUKIVLFXRJR-JKFCNMRKSA-N
XLogP5.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate?
The IUPAC name of [(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate (CID 134840509) is [(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate.
What is the SMILES notation for [(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate?
The canonical SMILES for [(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate is COC1=CCC2C[C@H](COC(C)=O)C(C)(C)[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)C2=O.
What is the InChIKey of [(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate?
The InChIKey is LNTGUKIVLFXRJR-JKFCNMRKSA-N. The full InChI is InChI=1S/C25H44O5Si/c1-16(2)31(17(3)4,18(5)6)30-15-25-22(28-10)12-11-20(23(25)27)13-21(24(25,8)9)14-29-19(7)26/h12,16-18,20-21H,11,13-15H2,1-10H3/t20?,21-,25+/m1/s1.
What are the key properties of [(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate?
[(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate has a molecular weight of 452.71 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]-3-bicyclo[3.3.1]non-6-enyl]methyl acetate is sourced from PubChem (CID 134840509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).