methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C33H38O3 — CID 10885347

IUPACmethyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)C(CC=C(c1ccccc1)c1ccccc1)C(=O)CC3
InChIInChI=1S/C33H38O3/c1-32-21-10-22-33(2,31(35)36-3)30(32)20-17-26-27(29(34)19-18-28(26)32)16-15-25(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-15,27,30H,10,16-22H2,1-3H3/t27?,30-,32-,33-/m1/s1
InChIKeyDWEWKSABTOEMJE-LOFCQNMHSA-N
MW482.66 g/mol
LogP7.56
Rot. Bonds5

About methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 10885347) has the molecular formula C33H38O3 and a molecular weight of 482.66 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID10885347
Molecular FormulaC33H38O3
Molecular Weight482.66 g/mol
Exact Mass482.28
IUPAC Namemethyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)C(CC=C(c1ccccc1)c1ccccc1)C(=O)CC3
InChIInChI=1S/C33H38O3/c1-32-21-10-22-33(2,31(35)36-3)30(32)20-17-26-27(29(34)19-18-28(26)32)16-15-25(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-15,27,30H,10,16-22H2,1-3H3/t27?,30-,32-,33-/m1/s1
InChIKeyDWEWKSABTOEMJE-LOFCQNMHSA-N
XLogP7.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 71666580
methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 12699393
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate
CID 11823711
methyl (1R,4aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59314625
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
methyl (1R,4aR,7R,8aR,10aS)-7-(hydroxymethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10639446
methyl (1R,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10958001
methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658271
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 10885347) is methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)C(CC=C(c1ccccc1)c1ccccc1)C(=O)CC3.
What is the InChIKey of methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is DWEWKSABTOEMJE-LOFCQNMHSA-N. The full InChI is InChI=1S/C33H38O3/c1-32-21-10-22-33(2,31(35)36-3)30(32)20-17-26-27(29(34)19-18-28(26)32)16-15-25(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-15,27,30H,10,16-22H2,1-3H3/t27?,30-,32-,33-/m1/s1.
What are the key properties of methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 482.66 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 10885347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).