(1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid

C25H34O6 — CID 6531515

IUPAC(1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)O
InChIInChI=1S/C25H34O6/c1-6-7-8-15(2)11-16(3)24(30)31-22-10-9-19(23(28)29)25(5)13-18(17(4)14-26)21(27)12-20(22)25/h11-12,14-15,18-19,22H,4,6-10,13H2,1-3,5H3,(H,28,29)/b16-11+/t15?,18-,19+,22+,25+/m0/s1
InChIKeyUIXJDFDDMXCJCT-KIBVBBMMSA-N
MW430.54 g/mol
LogP4.44
Rot. Bonds9

About (1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid

(1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid (PubChem CID 6531515) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID6531515
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)O
InChIInChI=1S/C25H34O6/c1-6-7-8-15(2)11-16(3)24(30)31-22-10-9-19(23(28)29)25(5)13-18(17(4)14-26)21(27)12-20(22)25/h11-12,14-15,18-19,22H,4,6-10,13H2,1-3,5H3,(H,28,29)/b16-11+/t15?,18-,19+,22+,25+/m0/s1
InChIKeyUIXJDFDDMXCJCT-KIBVBBMMSA-N
XLogP4.44
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid (CID 6531515) is (1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid is C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/C(C)CCCC)CC[C@@H]2C(=O)O.
What is the InChIKey of (1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is UIXJDFDDMXCJCT-KIBVBBMMSA-N. The full InChI is InChI=1S/C25H34O6/c1-6-7-8-15(2)11-16(3)24(30)31-22-10-9-19(23(28)29)25(5)13-18(17(4)14-26)21(27)12-20(22)25/h11-12,14-15,18-19,22H,4,6-10,13H2,1-3,5H3,(H,28,29)/b16-11+/t15?,18-,19+,22+,25+/m0/s1.
What are the key properties of (1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid?
(1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 430.54 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 6531515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).