3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one

C20H32O3 — CID 70839459

IUPAC3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one
SMILESCOC1CC(C)(C)C(O)C(C)C23C=CC(=O)C2C1(C)C(C)CC3
InChIInChI=1S/C20H32O3/c1-12-7-9-20-10-8-14(21)16(20)19(12,5)15(23-6)11-18(3,4)17(22)13(20)2/h8,10,12-13,15-17,22H,7,9,11H2,1-6H3
InChIKeyYTVWLPOXJPDFQM-UHFFFAOYSA-N
MW320.47 g/mol
LogP3.61
Rot. Bonds1

About 3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one

3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one (PubChem CID 70839459) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one.

Molecular Properties

Compound Name3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one
PubChem CID70839459
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one
SMILESCOC1CC(C)(C)C(O)C(C)C23C=CC(=O)C2C1(C)C(C)CC3
InChIInChI=1S/C20H32O3/c1-12-7-9-20-10-8-14(21)16(20)19(12,5)15(23-6)11-18(3,4)17(22)13(20)2/h8,10,12-13,15-17,22H,7,9,11H2,1-6H3
InChIKeyYTVWLPOXJPDFQM-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one?
The IUPAC name of 3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one (CID 70839459) is 3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one.
What is the SMILES notation for 3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one?
The canonical SMILES for 3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one is COC1CC(C)(C)C(O)C(C)C23C=CC(=O)C2C1(C)C(C)CC3.
What is the InChIKey of 3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one?
The InChIKey is YTVWLPOXJPDFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-12-7-9-20-10-8-14(21)16(20)19(12,5)15(23-6)11-18(3,4)17(22)13(20)2/h8,10,12-13,15-17,22H,7,9,11H2,1-6H3.
What are the key properties of 3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one?
3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one has a molecular weight of 320.47 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methoxy-2,4,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradec-10-en-9-one is sourced from PubChem (CID 70839459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).