(1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid

C20H28O3 — CID 23872147

IUPAC(1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESCC1=CCC[C@@H]2[C@](CCc3ccoc3)(C(=O)O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H28O3/c1-14-5-4-6-17-19(14,3)10-7-15(2)20(17,18(21)22)11-8-16-9-12-23-13-16/h5,9,12-13,15,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t15-,17+,19+,20-/m1/s1
InChIKeyTUMLDZXQVLUMQL-DJABAAGCSA-N
MW316.44 g/mol
LogP5.08
Rot. Bonds4

About (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid

(1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid (PubChem CID 23872147) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
PubChem CID23872147
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESCC1=CCC[C@@H]2[C@](CCc3ccoc3)(C(=O)O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H28O3/c1-14-5-4-6-17-19(14,3)10-7-15(2)20(17,18(21)22)11-8-16-9-12-23-13-16/h5,9,12-13,15,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t15-,17+,19+,20-/m1/s1
InChIKeyTUMLDZXQVLUMQL-DJABAAGCSA-N
XLogP5.08
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid (CID 23872147) is (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid is CC1=CCC[C@@H]2[C@](CCc3ccoc3)(C(=O)O)[C@H](C)CC[C@@]12C.
What is the InChIKey of (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is TUMLDZXQVLUMQL-DJABAAGCSA-N. The full InChI is InChI=1S/C20H28O3/c1-14-5-4-6-17-19(14,3)10-7-15(2)20(17,18(21)22)11-8-16-9-12-23-13-16/h5,9,12-13,15,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t15-,17+,19+,20-/m1/s1.
What are the key properties of (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
(1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 23872147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).