methyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate

C21H34O5Si — CID 102371266

IUPACmethyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate
SMILESCOC(=O)C1=CCC(=O)C2=CCC(O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C2O
InChIInChI=1S/C21H34O5Si/c1-12(2)27(13(3)4,14(5)6)26-18-11-9-15-17(22)10-8-16(21(24)25-7)19(18)20(15)23/h8-9,12-14,18-20,23H,10-11H2,1-7H3/t18?,19-,20?/m1/s1
InChIKeyPKDHLKVCPNIUOZ-IOJLRTSASA-N
MW394.58 g/mol
LogP3.93
Rot. Bonds6

About methyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate

methyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate (PubChem CID 102371266) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is methyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate
PubChem CID102371266
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Namemethyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate
SMILESCOC(=O)C1=CCC(=O)C2=CCC(O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C2O
InChIInChI=1S/C21H34O5Si/c1-12(2)27(13(3)4,14(5)6)26-18-11-9-15-17(22)10-8-16(21(24)25-7)19(18)20(15)23/h8-9,12-14,18-20,23H,10-11H2,1-7H3/t18?,19-,20?/m1/s1
InChIKeyPKDHLKVCPNIUOZ-IOJLRTSASA-N
XLogP3.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
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 methyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate?
The IUPAC name of methyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate (CID 102371266) is methyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate.
What is the SMILES notation for methyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate?
The canonical SMILES for methyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate is COC(=O)C1=CCC(=O)C2=CCC(O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C2O.
What is the InChIKey of methyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate?
The InChIKey is PKDHLKVCPNIUOZ-IOJLRTSASA-N. The full InChI is InChI=1S/C21H34O5Si/c1-12(2)27(13(3)4,14(5)6)26-18-11-9-15-17(22)10-8-16(21(24)25-7)19(18)20(15)23/h8-9,12-14,18-20,23H,10-11H2,1-7H3/t18?,19-,20?/m1/s1.
What are the key properties of methyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate?
methyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate has a molecular weight of 394.58 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-10-hydroxy-5-oxo-9-tri(propan-2-yl)silyloxybicyclo[4.3.1]deca-2,6-diene-2-carboxylate is sourced from PubChem (CID 102371266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).