methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

C21H28O4 — CID 162958878

IUPACmethyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@H](O)CC[C@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@@H]12
InChIInChI=1S/C21H28O4/c1-12(2)13-6-7-15-14(10-13)16(22)11-17-20(15,3)9-8-18(23)21(17,4)19(24)25-5/h6-7,10,12,17-18,23H,8-9,11H2,1-5H3/t17-,18-,20-,21-/m1/s1
InChIKeyNGQOYIBROVRKQB-VURPSTOHSA-N
MW344.45 g/mol
LogP3.60
Rot. Bonds2

About methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (PubChem CID 162958878) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
PubChem CID162958878
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@H](O)CC[C@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@@H]12
InChIInChI=1S/C21H28O4/c1-12(2)13-6-7-15-14(10-13)16(22)11-17-20(15,3)9-8-18(23)21(17,4)19(24)25-5/h6-7,10,12,17-18,23H,8-9,11H2,1-5H3/t17-,18-,20-,21-/m1/s1
InChIKeyNGQOYIBROVRKQB-VURPSTOHSA-N
XLogP3.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (CID 162958878) is methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@@]1(C)[C@H](O)CC[C@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@@H]12.
What is the InChIKey of methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is NGQOYIBROVRKQB-VURPSTOHSA-N. The full InChI is InChI=1S/C21H28O4/c1-12(2)13-6-7-15-14(10-13)16(22)11-17-20(15,3)9-8-18(23)21(17,4)19(24)25-5/h6-7,10,12,17-18,23H,8-9,11H2,1-5H3/t17-,18-,20-,21-/m1/s1.
What are the key properties of methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4aS,10aR)-2-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 162958878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).