(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

C20H28O4 — CID 42433548

IUPAC(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIInChI=1S/C20H28O4/c1-13-7-9-20(3)15(18(22)23)5-4-6-16(20)19(13,2)10-8-14-11-17(21)24-12-14/h5,11,13,16H,4,6-10,12H2,1-3H3,(H,22,23)/t13-,16+,19+,20+/m1/s1
InChIKeyFEOFLRVZBOQGQA-GODCRWGESA-N
MW332.44 g/mol
LogP4.11
Rot. Bonds4

About (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (PubChem CID 42433548) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID42433548
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIInChI=1S/C20H28O4/c1-13-7-9-20(3)15(18(22)23)5-4-6-16(20)19(13,2)10-8-14-11-17(21)24-12-14/h5,11,13,16H,4,6-10,12H2,1-3H3,(H,22,23)/t13-,16+,19+,20+/m1/s1
InChIKeyFEOFLRVZBOQGQA-GODCRWGESA-N
XLogP4.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid with MolForge

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Related Compounds

(4aR,5S,6R,8aR)-5-(2-carboxyethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 71355867
5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 23757213
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4aR,5S,6R,8aS)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 6324933
(4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 51693752
methyl 5,6,8a-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4,4a,6,7-tetrahydro-3H-naphthalene-1-carboxylate
CID 162999029
(4aR,5S,6S,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 163083713
(4aS,5S,7R,8S,8aR)-5-hydroxy-4,7,8-trimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 163071117
5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 5371420
3-[2-[(1aR,2R,3aR,4S,5R,7aR,7bS)-2-hydroxy-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]ethyl]-2H-furan-5-one
CID 162916074
[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate
CID 162922357
(4aS,5R,6S,8aR)-6-(hydroxymethyl)-5,8a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 162882038
3-[2-[(1R,2S,4R,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 14543731

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (CID 42433548) is (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@H]2[C@@]1(C)CCC1=CC(=O)OC1.
What is the InChIKey of (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is FEOFLRVZBOQGQA-GODCRWGESA-N. The full InChI is InChI=1S/C20H28O4/c1-13-7-9-20(3)15(18(22)23)5-4-6-16(20)19(13,2)10-8-14-11-17(21)24-12-14/h5,11,13,16H,4,6-10,12H2,1-3H3,(H,22,23)/t13-,16+,19+,20+/m1/s1.
What are the key properties of (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 42433548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).