(7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate

C22H32O3 — CID 72752099

IUPAC(7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
SMILESC=CC1=C(C)C2CC(=O)C3C(C)(COC(C)=O)CCCC3(C)C2CC1
InChIInChI=1S/C22H32O3/c1-6-16-8-9-18-17(14(16)2)12-19(24)20-21(4,13-25-15(3)23)10-7-11-22(18,20)5/h6,17-18,20H,1,7-13H2,2-5H3
InChIKeyJYJGTUSFOKBNMA-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.86
Rot. Bonds3

About (7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate

(7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate (PubChem CID 72752099) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate.

Molecular Properties

Compound Name(7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
PubChem CID72752099
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
SMILESC=CC1=C(C)C2CC(=O)C3C(C)(COC(C)=O)CCCC3(C)C2CC1
InChIInChI=1S/C22H32O3/c1-6-16-8-9-18-17(14(16)2)12-19(24)20-21(4,13-25-15(3)23)10-7-11-22(18,20)5/h6,17-18,20H,1,7-13H2,2-5H3
InChIKeyJYJGTUSFOKBNMA-UHFFFAOYSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate?
The IUPAC name of (7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate (CID 72752099) is (7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate.
What is the SMILES notation for (7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate?
The canonical SMILES for (7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate is C=CC1=C(C)C2CC(=O)C3C(C)(COC(C)=O)CCCC3(C)C2CC1.
What is the InChIKey of (7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate?
The InChIKey is JYJGTUSFOKBNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-6-16-8-9-18-17(14(16)2)12-19(24)20-21(4,13-25-15(3)23)10-7-11-22(18,20)5/h6,17-18,20H,1,7-13H2,2-5H3.
What are the key properties of (7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate?
(7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate has a molecular weight of 344.50 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl)methyl acetate is sourced from PubChem (CID 72752099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).