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

C27H30O4 — CID 10477133

IUPAC[(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate
SMILESCC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)c4ccccc4)CC[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C27H30O4/c1-16(2)19-15-18-11-12-20-26(3,4)21(31-25(30)17-9-7-6-8-10-17)13-14-27(20,5)22(18)24(29)23(19)28/h6-12,15-16,21,29H,13-14H2,1-5H3/t21-,27-/m0/s1
InChIKeyKCFFKDXTABUTPF-IDISGSTGSA-N
MW418.53 g/mol
LogP5.88
Rot. Bonds3

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

[(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate (PubChem CID 10477133) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate
PubChem CID10477133
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name[(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate
SMILESCC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)c4ccccc4)CC[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C27H30O4/c1-16(2)19-15-18-11-12-20-26(3,4)21(31-25(30)17-9-7-6-8-10-17)13-14-27(20,5)22(18)24(29)23(19)28/h6-12,15-16,21,29H,13-14H2,1-5H3/t21-,27-/m0/s1
InChIKeyKCFFKDXTABUTPF-IDISGSTGSA-N
XLogP5.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 [(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate?
The IUPAC name of [(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate (CID 10477133) is [(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate.
What is the SMILES notation for [(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate?
The canonical SMILES for [(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate is CC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)c4ccccc4)CC[C@]3(C)C2=C(O)C1=O.
What is the InChIKey of [(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate?
The InChIKey is KCFFKDXTABUTPF-IDISGSTGSA-N. The full InChI is InChI=1S/C27H30O4/c1-16(2)19-15-18-11-12-20-26(3,4)21(31-25(30)17-9-7-6-8-10-17)13-14-27(20,5)22(18)24(29)23(19)28/h6-12,15-16,21,29H,13-14H2,1-5H3/t21-,27-/m0/s1.
What are the key properties of [(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate?
[(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate has a molecular weight of 418.53 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] benzoate is sourced from PubChem (CID 10477133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).