(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid

C20H30O4 — CID 3009628

IUPAC(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESCC(C)C(=O)CC[C@H]1C(C=O)=CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O
InChIInChI=1S/C20H30O4/c1-13(2)16(22)8-7-15-14(12-21)6-9-17-19(15,3)10-5-11-20(17,4)18(23)24/h6,12-13,15,17H,5,7-11H2,1-4H3,(H,23,24)/t15-,17+,19+,20+/m0/s1
InChIKeyUCRJIYGYSLKACR-JQERWDHBSA-N
MW334.46 g/mol
LogP4.03
Rot. Bonds6

About (1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid

(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid (PubChem CID 3009628) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
PubChem CID3009628
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESCC(C)C(=O)CC[C@H]1C(C=O)=CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O
InChIInChI=1S/C20H30O4/c1-13(2)16(22)8-7-15-14(12-21)6-9-17-19(15,3)10-5-11-20(17,4)18(23)24/h6,12-13,15,17H,5,7-11H2,1-4H3,(H,23,24)/t15-,17+,19+,20+/m0/s1
InChIKeyUCRJIYGYSLKACR-JQERWDHBSA-N
XLogP4.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid (CID 3009628) is (1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid is CC(C)C(=O)CC[C@H]1C(C=O)=CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O.
What is the InChIKey of (1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is UCRJIYGYSLKACR-JQERWDHBSA-N. The full InChI is InChI=1S/C20H30O4/c1-13(2)16(22)8-7-15-14(12-21)6-9-17-19(15,3)10-5-11-20(17,4)18(23)24/h6,12-13,15,17H,5,7-11H2,1-4H3,(H,23,24)/t15-,17+,19+,20+/m0/s1.
What are the key properties of (1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid?
(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 3009628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).