(1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid

C20H28O4 — CID 122222272

IUPAC(1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
SMILESCC1(C)CCC[C@]2(C)[C@@H](C/C=C3\C=COC3=O)[C@@H](C(=O)O)CC[C@@H]12
InChIInChI=1S/C20H28O4/c1-19(2)10-4-11-20(3)15(7-5-13-9-12-24-18(13)23)14(17(21)22)6-8-16(19)20/h5,9,12,14-16H,4,6-8,10-11H2,1-3H3,(H,21,22)/b13-5+/t14-,15-,16-,20+/m0/s1
InChIKeySOHNTUZJRPVINH-JOPOXBGTSA-N
MW332.44 g/mol
LogP4.32
Rot. Bonds3

About (1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid

(1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid (PubChem CID 122222272) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
PubChem CID122222272
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
SMILESCC1(C)CCC[C@]2(C)[C@@H](C/C=C3\C=COC3=O)[C@@H](C(=O)O)CC[C@@H]12
InChIInChI=1S/C20H28O4/c1-19(2)10-4-11-20(3)15(7-5-13-9-12-24-18(13)23)14(17(21)22)6-8-16(19)20/h5,9,12,14-16H,4,6-8,10-11H2,1-3H3,(H,21,22)/b13-5+/t14-,15-,16-,20+/m0/s1
InChIKeySOHNTUZJRPVINH-JOPOXBGTSA-N
XLogP4.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 123809162
2-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)acetamide
CID 144565970
(1S,4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 10955280
(1S,2R,4aS,8aR)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 101048550
(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 57219615
4-[[2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
CID 11854626
[(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate
CID 90676598
5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
CID 72815020
3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]furan-2,5-dione
CID 147025580
(8aR)-1-ethyl-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 91148268
(4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one
CID 135067288
2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-2-enyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 145155251

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
The IUPAC name of (1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid (CID 122222272) is (1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid is CC1(C)CCC[C@]2(C)[C@@H](C/C=C3\C=COC3=O)[C@@H](C(=O)O)CC[C@@H]12.
What is the InChIKey of (1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
The InChIKey is SOHNTUZJRPVINH-JOPOXBGTSA-N. The full InChI is InChI=1S/C20H28O4/c1-19(2)10-4-11-20(3)15(7-5-13-9-12-24-18(13)23)14(17(21)22)6-8-16(19)20/h5,9,12,14-16H,4,6-8,10-11H2,1-3H3,(H,21,22)/b13-5+/t14-,15-,16-,20+/m0/s1.
What are the key properties of (1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid?
(1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aS,8aR)-5,5,8a-trimethyl-1-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 122222272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).