[(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate

C22H30O3 — CID 163072055

IUPAC[(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@H]12
InChIInChI=1S/C22H30O3/c1-14(2)16-7-8-18-17(11-16)19(24)12-20-21(4,13-25-15(3)23)9-6-10-22(18,20)5/h7-8,11,14,20H,6,9-10,12-13H2,1-5H3/t20-,21+,22-/m1/s1
InChIKeyVVMIBRAYCQENEA-BHIFYINESA-N
MW342.48 g/mol
LogP5.02
Rot. Bonds3

About [(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate

[(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate (PubChem CID 163072055) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID163072055
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name[(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@H]12
InChIInChI=1S/C22H30O3/c1-14(2)16-7-8-18-17(11-16)19(24)12-20-21(4,13-25-15(3)23)9-6-10-22(18,20)5/h7-8,11,14,20H,6,9-10,12-13H2,1-5H3/t20-,21+,22-/m1/s1
InChIKeyVVMIBRAYCQENEA-BHIFYINESA-N
XLogP5.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate with MolForge

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Related Compounds

Dehydroabietic Acid
CID 94391
Miltirone
CID 160142
2-tert-Butylanthraquinone
CID 66532
2-tert-Amylanthraquinone
CID 122909
Bms-181156
CID 445576
Methyl Dehydroabietate
CID 14697
7-Oxodehydroabietic acid
CID 29212
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
5beta-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-
CID 5316430
Cyclozonarone
CID 11381285
1,4a-Dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 15618
Methyl 7-Oxodehydroabietate
CID 220347

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
The IUPAC name of [(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate (CID 163072055) is [(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
The canonical SMILES for [(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate is CC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@H]12.
What is the InChIKey of [(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
The InChIKey is VVMIBRAYCQENEA-BHIFYINESA-N. The full InChI is InChI=1S/C22H30O3/c1-14(2)16-7-8-18-17(11-16)19(24)12-20-21(4,13-25-15(3)23)9-6-10-22(18,20)5/h7-8,11,14,20H,6,9-10,12-13H2,1-5H3/t20-,21+,22-/m1/s1.
What are the key properties of [(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
[(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate has a molecular weight of 342.48 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate is sourced from PubChem (CID 163072055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).