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

C20H26O4 — CID 15489002

IUPAC(4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESC[C@H]1CC[C@@]2(C)C(C(=O)O)=CC=C[C@H]2[C@]1(C)CCC1=CC(=O)OC1
InChIInChI=1S/C20H26O4/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/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,22,23)/t13-,16-,19+,20-/m0/s1
InChIKeyXVTYNOXQGXBEAH-NCJOTSGUSA-N
MW330.42 g/mol
LogP3.89
Rot. Bonds4

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

(4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 15489002) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID15489002
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESC[C@H]1CC[C@@]2(C)C(C(=O)O)=CC=C[C@H]2[C@]1(C)CCC1=CC(=O)OC1
InChIInChI=1S/C20H26O4/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/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,22,23)/t13-,16-,19+,20-/m0/s1
InChIKeyXVTYNOXQGXBEAH-NCJOTSGUSA-N
XLogP3.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
Kadsuracoccinic Acid A
CID 24850148
16-Acetoxy-6-oxo-7,13-labdadien-15-oic acid
CID 45359949
(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
CID 45359950
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 14806212
16-Hydroxy-8(17),13-labdadien-15,16-olid-19-oic acid
CID 14287153
Pinusolidic Acid
CID 25880646
(1S,4aR,5S)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 23928101
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
(1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 14806205
3-(2-((4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl)furan-2(5H)-one
CID 21679042

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of (4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 15489002) is (4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid is C[C@H]1CC[C@@]2(C)C(C(=O)O)=CC=C[C@H]2[C@]1(C)CCC1=CC(=O)OC1.
What is the InChIKey of (4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is XVTYNOXQGXBEAH-NCJOTSGUSA-N. The full InChI is InChI=1S/C20H26O4/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/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,22,23)/t13-,16-,19+,20-/m0/s1.
What are the key properties of (4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
(4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 15489002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).