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

C22H30O4 — CID 3009630

IUPAC[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-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)O)cc3C(=O)C[C@@H]12
InChIInChI=1S/C22H30O4/c1-14(23)26-13-21(4)9-6-10-22(5)17-8-7-15(20(2,3)25)11-16(17)18(24)12-19(21)22/h7-8,11,19,25H,6,9-10,12-13H2,1-5H3/t19-,21-,22+/m0/s1
InChIKeyOZJHKGBWQRXAMH-ILWGZMRPSA-N
MW358.48 g/mol
LogP4.13
Rot. Bonds3

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

[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate (PubChem CID 3009630) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID3009630
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-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)O)cc3C(=O)C[C@@H]12
InChIInChI=1S/C22H30O4/c1-14(23)26-13-21(4)9-6-10-22(5)17-8-7-15(20(2,3)25)11-16(17)18(24)12-19(21)22/h7-8,11,19,25H,6,9-10,12-13H2,1-5H3/t19-,21-,22+/m0/s1
InChIKeyOZJHKGBWQRXAMH-ILWGZMRPSA-N
XLogP4.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
The IUPAC name of [(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate (CID 3009630) is [(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
The canonical SMILES for [(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-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)O)cc3C(=O)C[C@@H]12.
What is the InChIKey of [(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
The InChIKey is OZJHKGBWQRXAMH-ILWGZMRPSA-N. The full InChI is InChI=1S/C22H30O4/c1-14(23)26-13-21(4)9-6-10-22(5)17-8-7-15(20(2,3)25)11-16(17)18(24)12-19(21)22/h7-8,11,19,25H,6,9-10,12-13H2,1-5H3/t19-,21-,22+/m0/s1.
What are the key properties of [(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate?
[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate has a molecular weight of 358.48 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate is sourced from PubChem (CID 3009630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).