methyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

C23H30O5 — CID 102152189

IUPACmethyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3C(=O)C[C@@H]12
InChIInChI=1S/C23H30O5/c1-13(2)15-10-16-17(11-19(15)28-14(3)24)22(4)8-7-9-23(5,21(26)27-6)20(22)12-18(16)25/h10-11,13,20H,7-9,12H2,1-6H3/t20-,22-,23-/m1/s1
InChIKeyDYWGHWWGHQMUBE-YMPZKCBVSA-N
MW386.49 g/mol
LogP4.56
Rot. Bonds3

About methyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (PubChem CID 102152189) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
PubChem CID102152189
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Namemethyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3C(=O)C[C@@H]12
InChIInChI=1S/C23H30O5/c1-13(2)15-10-16-17(11-19(15)28-14(3)24)22(4)8-7-9-23(5,21(26)27-6)20(22)12-18(16)25/h10-11,13,20H,7-9,12H2,1-6H3/t20-,22-,23-/m1/s1
InChIKeyDYWGHWWGHQMUBE-YMPZKCBVSA-N
XLogP4.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (CID 102152189) is methyl (1R,4aS,10aR)-6-acetyloxy-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,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3C(=O)C[C@@H]12.
What is the InChIKey of methyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is DYWGHWWGHQMUBE-YMPZKCBVSA-N. The full InChI is InChI=1S/C23H30O5/c1-13(2)15-10-16-17(11-19(15)28-14(3)24)22(4)8-7-9-23(5,21(26)27-6)20(22)12-18(16)25/h10-11,13,20H,7-9,12H2,1-6H3/t20-,22-,23-/m1/s1.
What are the key properties of methyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 102152189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).