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

C29H32O4 — CID 10049125

IUPAC[(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)/C=C/c4ccccc4)CC[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C29H32O4/c1-18(2)21-17-20-12-13-22-28(3,4)23(15-16-29(22,5)25(20)27(32)26(21)31)33-24(30)14-11-19-9-7-6-8-10-19/h6-14,17-18,23,32H,15-16H2,1-5H3/b14-11+/t23-,29-/m0/s1
InChIKeyBLUKSJXOPCHNNT-FSJLORSQSA-N
MW444.57 g/mol
LogP6.28
Rot. Bonds4

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

[(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 10049125) has the molecular formula C29H32O4 and a molecular weight of 444.57 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] (E)-3-phenylprop-2-enoate.

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] (E)-3-phenylprop-2-enoate
PubChem CID10049125
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name[(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)/C=C/c4ccccc4)CC[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C29H32O4/c1-18(2)21-17-20-12-13-22-28(3,4)23(15-16-29(22,5)25(20)27(32)26(21)31)33-24(30)14-11-19-9-7-6-8-10-19/h6-14,17-18,23,32H,15-16H2,1-5H3/b14-11+/t23-,29-/m0/s1
InChIKeyBLUKSJXOPCHNNT-FSJLORSQSA-N
XLogP6.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl benzoate
CID 153322785
[(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
CID 101316944
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
[(1S,3R,4S,7R,8S,9R,10R)-4-acetyloxy-3,7-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxabicyclo[6.2.1]undecan-9-yl] 3-phenylprop-2-enoate
CID 163179072
[(1R,2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-2-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
CID 14164929
(3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate
CID 162951686
[(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate
CID 163070246
(1-formylpiperidin-4-yl) (E)-3-phenylprop-2-enoate
CID 75443536
1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride
CID 53351465
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
5,9-dimethyl-14-methylidene-6-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 155886201
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate
CID 73384877

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] (E)-3-phenylprop-2-enoate?
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] (E)-3-phenylprop-2-enoate (CID 10049125) is [(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] (E)-3-phenylprop-2-enoate.
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] (E)-3-phenylprop-2-enoate?
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] (E)-3-phenylprop-2-enoate is CC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)/C=C/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] (E)-3-phenylprop-2-enoate?
The InChIKey is BLUKSJXOPCHNNT-FSJLORSQSA-N. The full InChI is InChI=1S/C29H32O4/c1-18(2)21-17-20-12-13-22-28(3,4)23(15-16-29(22,5)25(20)27(32)26(21)31)33-24(30)14-11-19-9-7-6-8-10-19/h6-14,17-18,23,32H,15-16H2,1-5H3/b14-11+/t23-,29-/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] (E)-3-phenylprop-2-enoate?
[(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 444.57 g/mol, XLogP of 6.28, 4 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] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 10049125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).