methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate

C24H28O4 — CID 59504378

IUPACmethyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate
SMILESCOC(=O)[C@H]1c2ccc(OC)cc2[C@@H]2CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H28O4/c1-26-16-10-8-15(9-11-16)22-19-7-5-4-6-18(19)21-14-17(27-2)12-13-20(21)23(22)24(25)28-3/h8-14,18-19,22-23H,4-7H2,1-3H3/t18-,19+,22+,23+/m1/s1
InChIKeyBDDBQBLKPUHXOG-FUKQBSRTSA-N
MW380.48 g/mol
LogP5.03
Rot. Bonds4

About methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate

methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate (PubChem CID 59504378) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate
PubChem CID59504378
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Namemethyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate
SMILESCOC(=O)[C@H]1c2ccc(OC)cc2[C@@H]2CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H28O4/c1-26-16-10-8-15(9-11-16)22-19-7-5-4-6-18(19)21-14-17(27-2)12-13-20(21)23(22)24(25)28-3/h8-14,18-19,22-23H,4-7H2,1-3H3/t18-,19+,22+,23+/m1/s1
InChIKeyBDDBQBLKPUHXOG-FUKQBSRTSA-N
XLogP5.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate with MolForge

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Related Compounds

[(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol
CID 59504470
(4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 59504330
(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol
CID 59504421
methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate
CID 59504340
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
(3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol
CID 143278481
6-methoxy-1,2,3,4,4a,9,9a,10-octahydroacridine-9-carboxylic acid
CID 115008152
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
CID 15123211
methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate
CID 102289558
1-methoxy-4-[(1S,2R)-2-methoxycyclohexyl]benzene
CID 138979383
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate?
The IUPAC name of methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate (CID 59504378) is methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate.
What is the SMILES notation for methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate?
The canonical SMILES for methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate is COC(=O)[C@H]1c2ccc(OC)cc2[C@@H]2CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate?
The InChIKey is BDDBQBLKPUHXOG-FUKQBSRTSA-N. The full InChI is InChI=1S/C24H28O4/c1-26-16-10-8-15(9-11-16)22-19-7-5-4-6-18(19)21-14-17(27-2)12-13-20(21)23(22)24(25)28-3/h8-14,18-19,22-23H,4-7H2,1-3H3/t18-,19+,22+,23+/m1/s1.
What are the key properties of methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate?
methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate has a molecular weight of 380.48 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate is sourced from PubChem (CID 59504378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).