methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate

C21H28O4 — CID 15602227

IUPACmethyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CC=C1C=C(C(C)C)C(=O)C(O)=C12
InChIInChI=1S/C21H28O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h7,11-12,15,23H,6,8-10H2,1-5H3/t15-,21+/m0/s1
InChIKeyLBDPSWHDTJZGEA-YCRPNKLZSA-N
MW344.45 g/mol
LogP4.28
Rot. Bonds2

About methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate

methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate (PubChem CID 15602227) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
PubChem CID15602227
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CC=C1C=C(C(C)C)C(=O)C(O)=C12
InChIInChI=1S/C21H28O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h7,11-12,15,23H,6,8-10H2,1-5H3/t15-,21+/m0/s1
InChIKeyLBDPSWHDTJZGEA-YCRPNKLZSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate?
The IUPAC name of methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate (CID 15602227) is methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate?
The canonical SMILES for methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate is COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC=C1C=C(C(C)C)C(=O)C(O)=C12.
What is the InChIKey of methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate?
The InChIKey is LBDPSWHDTJZGEA-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H28O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h7,11-12,15,23H,6,8-10H2,1-5H3/t15-,21+/m0/s1.
What are the key properties of methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate?
methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate is sourced from PubChem (CID 15602227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).