8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

C20H26O6 — CID 4632015

IUPAC8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILESC=C1CC23CC1(O)CCC2C1(C=O)CCCC(C)(C(=O)O)C1C3C(=O)O
InChIInChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)
InChIKeyVNCQCPQAMDQEBY-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.25
Rot. Bonds3

About 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid (PubChem CID 4632015) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
PubChem CID4632015
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILESC=C1CC23CC1(O)CCC2C1(C=O)CCCC(C)(C(=O)O)C1C3C(=O)O
InChIInChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)
InChIKeyVNCQCPQAMDQEBY-UHFFFAOYSA-N
XLogP2.25
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 A53
CID 440914
Gibberellin A24
CID 443454
Gibberellin A19
CID 5460209
Gibberellin A44
CID 5460372
Gibberellin A36
CID 443455
Gibberellin A12 aldehyde
CID 5459783
Gibberellin A17
CID 5460657
(1alpha,3beta,4aalpha,4bbeta,10beta)-3,7-Dihydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid
CID 25203278
(1alpha,3beta,4aalpha,4bbeta,10beta)-3-Hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid
CID 25243954
gibberellin A98
CID 101997919

Frequently Asked Questions

What is the IUPAC name of 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
The IUPAC name of 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid (CID 4632015) is 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid.
What is the SMILES notation for 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
The canonical SMILES for 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid is C=C1CC23CC1(O)CCC2C1(C=O)CCCC(C)(C(=O)O)C1C3C(=O)O.
What is the InChIKey of 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
The InChIKey is VNCQCPQAMDQEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25).
What are the key properties of 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid?
8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid has a molecular weight of 362.42 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid is sourced from PubChem (CID 4632015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).