6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione

C22H32O3Si — CID 134953419

IUPAC6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione
SMILESCC12CCC(O)C(C)(C)C1CCC13C=C([Si](C)(C)C)C(C=C12)C(=O)C3=O
InChIInChI=1S/C22H32O3Si/c1-20(2)15-7-10-22-12-14(26(4,5)6)13(18(24)19(22)25)11-16(22)21(15,3)9-8-17(20)23/h11-13,15,17,23H,7-10H2,1-6H3
InChIKeyVLXHAHFQZDLHIX-UHFFFAOYSA-N
MW372.58 g/mol
LogP4.08
Rot. Bonds1

About 6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione

6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione (PubChem CID 134953419) has the molecular formula C22H32O3Si and a molecular weight of 372.58 g/mol. Its IUPAC name is 6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione.

Molecular Properties

Compound Name6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione
PubChem CID134953419
Molecular FormulaC22H32O3Si
Molecular Weight372.58 g/mol
Exact Mass372.21
IUPAC Name6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione
SMILESCC12CCC(O)C(C)(C)C1CCC13C=C([Si](C)(C)C)C(C=C12)C(=O)C3=O
InChIInChI=1S/C22H32O3Si/c1-20(2)15-7-10-22-12-14(26(4,5)6)13(18(24)19(22)25)11-16(22)21(15,3)9-8-17(20)23/h11-13,15,17,23H,7-10H2,1-6H3
InChIKeyVLXHAHFQZDLHIX-UHFFFAOYSA-N
XLogP4.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Glycyrrhetinic Acid
CID 10114
Oleanolic Acid
CID 10494
(+)-Ursolic Acid
CID 64945
Hederagenin
CID 73299
18Alpha-Glycyrrhetinic Acid
CID 73398
11-Deoxyglycyrrhetinic Acid
CID 12305517
Oleanoaldehyde
CID 14423521
Urs-12-en-28-oic acid, 3-hydroxy-, (3beta)-
CID 220774
3-Epikatonic Acid
CID 10434225
Glycyrrhetin
CID 3230
Methyl Ursolate
CID 636516
Oleanolic aldehyde
CID 10321055

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione?
The IUPAC name of 6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione (CID 134953419) is 6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione.
What is the SMILES notation for 6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione?
The canonical SMILES for 6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione is CC12CCC(O)C(C)(C)C1CCC13C=C([Si](C)(C)C)C(C=C12)C(=O)C3=O.
What is the InChIKey of 6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione?
The InChIKey is VLXHAHFQZDLHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3Si/c1-20(2)15-7-10-22-12-14(26(4,5)6)13(18(24)19(22)25)11-16(22)21(15,3)9-8-17(20)23/h11-13,15,17,23H,7-10H2,1-6H3.
What are the key properties of 6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione?
6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione has a molecular weight of 372.58 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione is sourced from PubChem (CID 134953419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).