(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

C20H24O6 — CID 163092447

IUPAC(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILESC=C1C[C@]23C[C@H]1C(=O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
InChIInChI=1S/C20H24O6/c1-10-7-20-8-11(10)12(22)6-13(20)19(9-21)5-3-4-18(2,17(25)26)15(19)14(20)16(23)24/h9,11,13-15H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,13+,14-,15-,18-,19-,20+/m1/s1
InChIKeySEDBAGHKXIEGAI-FAERMCNPSA-N
MW360.41 g/mol
LogP2.32
Rot. Bonds3

About (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid (PubChem CID 163092447) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
PubChem CID163092447
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILESC=C1C[C@]23C[C@H]1C(=O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
InChIInChI=1S/C20H24O6/c1-10-7-20-8-11(10)12(22)6-13(20)19(9-21)5-3-4-18(2,17(25)26)15(19)14(20)16(23)24/h9,11,13-15H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,13+,14-,15-,18-,19-,20+/m1/s1
InChIKeySEDBAGHKXIEGAI-FAERMCNPSA-N
XLogP2.32
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid with MolForge

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Related Compounds

Gibberellin A12
CID 443450
(1alpha,2beta,4aalpha,4bbeta,10beta)-2-Hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid
CID 443451
Gibberellin A24
CID 443454
Gibberellin A19
CID 5460209
Gibberellin A36
CID 443455
Gibberellin A12 aldehyde
CID 5459783
(1alpha,3beta,4aalpha,4bbeta,10beta)-3-Hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid
CID 25243954
Agn-PC-0892H2
CID 5253705
Gibberellin A13
CID 10883375
Gibberellin A25
CID 14464358
(1R,4aR,4bR,7R,9aR,10S,10aS)-4a-(hydroxymethyl)-1-methyl-8-methylenedodecahydro-1H-7,9a-methanobenzo[a]azulene-1,10-dicarboxylic acid
CID 443453
8-Formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
CID 4632015

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
The IUPAC name of (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid (CID 163092447) is (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
The canonical SMILES for (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid is C=C1C[C@]23C[C@H]1C(=O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O.
What is the InChIKey of (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
The InChIKey is SEDBAGHKXIEGAI-FAERMCNPSA-N. The full InChI is InChI=1S/C20H24O6/c1-10-7-20-8-11(10)12(22)6-13(20)19(9-21)5-3-4-18(2,17(25)26)15(19)14(20)16(23)24/h9,11,13-15H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,13+,14-,15-,18-,19-,20+/m1/s1.
What are the key properties of (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidene-11-oxotetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid is sourced from PubChem (CID 163092447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).