[(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate

C23H32O4 — CID 162892806

IUPAC[(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate
SMILESCOc1cc2c(cc1C(C)C)C(=O)C[C@H]1C(C)(C)C[C@@H](OC(C)=O)C[C@]21C
InChIInChI=1S/C23H32O4/c1-13(2)16-8-17-18(9-20(16)26-7)23(6)12-15(27-14(3)24)11-22(4,5)21(23)10-19(17)25/h8-9,13,15,21H,10-12H2,1-7H3/t15-,21+,23-/m1/s1
InChIKeyABEYRUZXTWMTSC-LDLFBNOTSA-N
MW372.51 g/mol
LogP5.03
Rot. Bonds3

About [(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate

[(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate (PubChem CID 162892806) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate
PubChem CID162892806
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate
SMILESCOc1cc2c(cc1C(C)C)C(=O)C[C@H]1C(C)(C)C[C@@H](OC(C)=O)C[C@]21C
InChIInChI=1S/C23H32O4/c1-13(2)16-8-17-18(9-20(16)26-7)23(6)12-15(27-14(3)24)11-22(4,5)21(23)10-19(17)25/h8-9,13,15,21H,10-12H2,1-7H3/t15-,21+,23-/m1/s1
InChIKeyABEYRUZXTWMTSC-LDLFBNOTSA-N
XLogP5.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate?
The IUPAC name of [(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate (CID 162892806) is [(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate is COc1cc2c(cc1C(C)C)C(=O)C[C@H]1C(C)(C)C[C@@H](OC(C)=O)C[C@]21C.
What is the InChIKey of [(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate?
The InChIKey is ABEYRUZXTWMTSC-LDLFBNOTSA-N. The full InChI is InChI=1S/C23H32O4/c1-13(2)16-8-17-18(9-20(16)26-7)23(6)12-15(27-14(3)24)11-22(4,5)21(23)10-19(17)25/h8-9,13,15,21H,10-12H2,1-7H3/t15-,21+,23-/m1/s1.
What are the key properties of [(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate?
[(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate has a molecular weight of 372.51 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate is sourced from PubChem (CID 162892806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).