methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

C24H28NO4+ — CID 123259876

IUPACmethyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OCc4ccc[nH+]c4)ccc3C(=O)C[C@@H]12
InChIInChI=1S/C24H27NO4/c1-23-9-5-10-24(2,22(27)28-3)21(23)13-20(26)18-8-7-17(12-19(18)23)29-15-16-6-4-11-25-14-16/h4,6-8,11-12,14,21H,5,9-10,13,15H2,1-3H3/p+1/t21-,23-,24+/m1/s1
InChIKeyWVZNNTOAKMVZTM-JRFVFWCSSA-O
MW394.49 g/mol
LogP3.90
Rot. Bonds4

About methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (PubChem CID 123259876) has the molecular formula C24H28NO4+ and a molecular weight of 394.49 g/mol. Its IUPAC name is methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
PubChem CID123259876
Molecular FormulaC24H28NO4+
Molecular Weight394.49 g/mol
Exact Mass394.20
IUPAC Namemethyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OCc4ccc[nH+]c4)ccc3C(=O)C[C@@H]12
InChIInChI=1S/C24H27NO4/c1-23-9-5-10-24(2,22(27)28-3)21(23)13-20(26)18-8-7-17(12-19(18)23)29-15-16-6-4-11-25-14-16/h4,6-8,11-12,14,21H,5,9-10,13,15H2,1-3H3/p+1/t21-,23-,24+/m1/s1
InChIKeyWVZNNTOAKMVZTM-JRFVFWCSSA-O
XLogP3.90
TPSA66.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

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 (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 164734944
methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763562
(2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 140948335
methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763561
methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763500
methyl (1R,4aS)-6-(2-aminoethylamino)-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 71466712
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
(1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 161098330
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 89086945

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (CID 123259876) is methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OCc4ccc[nH+]c4)ccc3C(=O)C[C@@H]12.
What is the InChIKey of methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is WVZNNTOAKMVZTM-JRFVFWCSSA-O. The full InChI is InChI=1S/C24H27NO4/c1-23-9-5-10-24(2,22(27)28-3)21(23)13-20(26)18-8-7-17(12-19(18)23)29-15-16-6-4-11-25-14-16/h4,6-8,11-12,14,21H,5,9-10,13,15H2,1-3H3/p+1/t21-,23-,24+/m1/s1.
What are the key properties of methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-6-(pyridin-1-ium-3-ylmethoxy)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 123259876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).