methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate

C21H28O3 — CID 163093921

IUPACmethyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate
SMILESCOC(=O)C1=C(C)[C@@H]2CCc3cc(C(C)(C)O)ccc3[C@@]2(C)CC1
InChIInChI=1S/C21H28O3/c1-13-16(19(22)24-5)10-11-21(4)17(13)8-6-14-12-15(20(2,3)23)7-9-18(14)21/h7,9,12,17,23H,6,8,10-11H2,1-5H3/t17-,21-/m0/s1
InChIKeyXYNIRRMXUOEHCW-UWJYYQICSA-N
MW328.45 g/mol
LogP4.02
Rot. Bonds2

About methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate

methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate (PubChem CID 163093921) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate
PubChem CID163093921
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Namemethyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate
SMILESCOC(=O)C1=C(C)[C@@H]2CCc3cc(C(C)(C)O)ccc3[C@@]2(C)CC1
InChIInChI=1S/C21H28O3/c1-13-16(19(22)24-5)10-11-21(4)17(13)8-6-14-12-15(20(2,3)23)7-9-18(14)21/h7,9,12,17,23H,6,8,10-11H2,1-5H3/t17-,21-/m0/s1
InChIKeyXYNIRRMXUOEHCW-UWJYYQICSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate?
The IUPAC name of methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate (CID 163093921) is methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate.
What is the SMILES notation for methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate?
The canonical SMILES for methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate is COC(=O)C1=C(C)[C@@H]2CCc3cc(C(C)(C)O)ccc3[C@@]2(C)CC1.
What is the InChIKey of methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate?
The InChIKey is XYNIRRMXUOEHCW-UWJYYQICSA-N. The full InChI is InChI=1S/C21H28O3/c1-13-16(19(22)24-5)10-11-21(4)17(13)8-6-14-12-15(20(2,3)23)7-9-18(14)21/h7,9,12,17,23H,6,8,10-11H2,1-5H3/t17-,21-/m0/s1.
What are the key properties of methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate?
methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate is sourced from PubChem (CID 163093921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).