3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid

C25H31NO7 — CID 58975908

IUPAC3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(C(=O)O)=C(c3ccc(C(=O)O)nc3C(=O)O)C[C@@H]21
InChIInChI=1S/C25H31NO7/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14(19(33-25)22(31)32)13-6-7-15(20(27)28)26-18(13)21(29)30/h6-7,16-17H,5,8-12H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)/t16-,17-,24-,25+/m0/s1
InChIKeyBKLYYLUMQLKOQV-BSPFGIBGSA-N
MW457.52 g/mol
LogP4.70
Rot. Bonds4

About 3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid

3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid (PubChem CID 58975908) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is 3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid
PubChem CID58975908
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(C(=O)O)=C(c3ccc(C(=O)O)nc3C(=O)O)C[C@@H]21
InChIInChI=1S/C25H31NO7/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14(19(33-25)22(31)32)13-6-7-15(20(27)28)26-18(13)21(29)30/h6-7,16-17H,5,8-12H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)/t16-,17-,24-,25+/m0/s1
InChIKeyBKLYYLUMQLKOQV-BSPFGIBGSA-N
XLogP4.70
TPSA134.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid?
The IUPAC name of 3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid (CID 58975908) is 3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid is CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(C(=O)O)=C(c3ccc(C(=O)O)nc3C(=O)O)C[C@@H]21.
What is the InChIKey of 3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid?
The InChIKey is BKLYYLUMQLKOQV-BSPFGIBGSA-N. The full InChI is InChI=1S/C25H31NO7/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14(19(33-25)22(31)32)13-6-7-15(20(27)28)26-18(13)21(29)30/h6-7,16-17H,5,8-12H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)/t16-,17-,24-,25+/m0/s1.
What are the key properties of 3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid?
3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid has a molecular weight of 457.52 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,6aS,10aS,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 58975908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).