4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid

C24H36O4 — CID 89293070

IUPAC4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid
SMILESC=C[C@@]1(C)CCC=C2[C@H]1CCC1[C@](C)(COC(=O)CCC(=O)O)CCC[C@@]21C
InChIInChI=1S/C24H36O4/c1-5-22(2)13-6-8-18-17(22)9-10-19-23(3,14-7-15-24(18,19)4)16-28-21(27)12-11-20(25)26/h5,8,17,19H,1,6-7,9-16H2,2-4H3,(H,25,26)/t17-,19?,22+,23+,24+/m1/s1
InChIKeyAJMRDENETZFMIK-JIXWTMKUSA-N
MW388.55 g/mol
LogP5.53
Rot. Bonds6

About 4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid

4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 89293070) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid
PubChem CID89293070
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid
SMILESC=C[C@@]1(C)CCC=C2[C@H]1CCC1[C@](C)(COC(=O)CCC(=O)O)CCC[C@@]21C
InChIInChI=1S/C24H36O4/c1-5-22(2)13-6-8-18-17(22)9-10-19-23(3,14-7-15-24(18,19)4)16-28-21(27)12-11-20(25)26/h5,8,17,19H,1,6-7,9-16H2,2-4H3,(H,25,26)/t17-,19?,22+,23+,24+/m1/s1
InChIKeyAJMRDENETZFMIK-JIXWTMKUSA-N
XLogP5.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid (CID 89293070) is 4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid is C=C[C@@]1(C)CCC=C2[C@H]1CCC1[C@](C)(COC(=O)CCC(=O)O)CCC[C@@]21C.
What is the InChIKey of 4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is AJMRDENETZFMIK-JIXWTMKUSA-N. The full InChI is InChI=1S/C24H36O4/c1-5-22(2)13-6-8-18-17(22)9-10-19-23(3,14-7-15-24(18,19)4)16-28-21(27)12-11-20(25)26/h5,8,17,19H,1,6-7,9-16H2,2-4H3,(H,25,26)/t17-,19?,22+,23+,24+/m1/s1.
What are the key properties of 4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid?
4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 388.55 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 89293070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).