[(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate

C27H30O4 — CID 153322785

IUPAC[(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate
SMILESCC(C)C1=CC2=CC=C3[C@](C)(COC(=O)c4ccccc4)CCC[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C27H30O4/c1-17(2)20-15-19-11-12-21-26(3,16-31-25(30)18-9-6-5-7-10-18)13-8-14-27(21,4)22(19)24(29)23(20)28/h5-7,9-12,15,17,29H,8,13-14,16H2,1-4H3/t26-,27-/m0/s1
InChIKeyAYBPADPCPUOOJV-SVBPBHIXSA-N
MW418.53 g/mol
LogP5.88
Rot. Bonds4

About [(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate

[(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate (PubChem CID 153322785) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate
PubChem CID153322785
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name[(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate
SMILESCC(C)C1=CC2=CC=C3[C@](C)(COC(=O)c4ccccc4)CCC[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C27H30O4/c1-17(2)20-15-19-11-12-21-26(3,16-31-25(30)18-9-6-5-7-10-18)13-8-14-27(21,4)22(19)24(29)23(20)28/h5-7,9-12,15,17,29H,8,13-14,16H2,1-4H3/t26-,27-/m0/s1
InChIKeyAYBPADPCPUOOJV-SVBPBHIXSA-N
XLogP5.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate?
The IUPAC name of [(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate (CID 153322785) is [(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate.
What is the SMILES notation for [(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate?
The canonical SMILES for [(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate is CC(C)C1=CC2=CC=C3[C@](C)(COC(=O)c4ccccc4)CCC[C@]3(C)C2=C(O)C1=O.
What is the InChIKey of [(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate?
The InChIKey is AYBPADPCPUOOJV-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H30O4/c1-17(2)20-15-19-11-12-21-26(3,16-31-25(30)18-9-6-5-7-10-18)13-8-14-27(21,4)22(19)24(29)23(20)28/h5-7,9-12,15,17,29H,8,13-14,16H2,1-4H3/t26-,27-/m0/s1.
What are the key properties of [(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate?
[(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate has a molecular weight of 418.53 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate is sourced from PubChem (CID 153322785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).