(2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid

C21H34O4 — CID 10383259

IUPAC(2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid
SMILESCO[C@@H]1OC[C@@H]2CCC([C@@]3(C)CCCC(C)(C)C3)=C([C@@H](C)C(=O)O)[C@@H]21
InChIInChI=1S/C21H34O4/c1-13(18(22)23)16-15(21(4)10-6-9-20(2,3)12-21)8-7-14-11-25-19(24-5)17(14)16/h13-14,17,19H,6-12H2,1-5H3,(H,22,23)/t13-,14+,17-,19-,21+/m1/s1
InChIKeyZACQAWRFBSMZEU-WLAJYOQSSA-N
MW350.50 g/mol
LogP4.64
Rot. Bonds4

About (2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid

(2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid (PubChem CID 10383259) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid
PubChem CID10383259
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid
SMILESCO[C@@H]1OC[C@@H]2CCC([C@@]3(C)CCCC(C)(C)C3)=C([C@@H](C)C(=O)O)[C@@H]21
InChIInChI=1S/C21H34O4/c1-13(18(22)23)16-15(21(4)10-6-9-20(2,3)12-21)8-7-14-11-25-19(24-5)17(14)16/h13-14,17,19H,6-12H2,1-5H3,(H,22,23)/t13-,14+,17-,19-,21+/m1/s1
InChIKeyZACQAWRFBSMZEU-WLAJYOQSSA-N
XLogP4.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Tetrahydroaplysulphurin-1
CID 23247763
(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
CID 10313837
Aplysulphurin 1
CID 44584597
(1S,4S,9R,12S)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
CID 101590143
Gymnodrimane E
CID 156582543
Gymnodrimane F
CID 156582544
(3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid
CID 163005660
(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
CID 163045430
methyl (2R)-2-[(3R,3aR,7aR)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]propanoate
CID 10090191
(2R)-2-[(3R,3aR,7aR)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]propanoic acid
CID 12085496
(1S,3R,4R,9R,12R)-3-hydroxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
CID 14759833
(1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
CID 163078952

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid (CID 10383259) is (2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid is CO[C@@H]1OC[C@@H]2CCC([C@@]3(C)CCCC(C)(C)C3)=C([C@@H](C)C(=O)O)[C@@H]21.
What is the InChIKey of (2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid?
The InChIKey is ZACQAWRFBSMZEU-WLAJYOQSSA-N. The full InChI is InChI=1S/C21H34O4/c1-13(18(22)23)16-15(21(4)10-6-9-20(2,3)12-21)8-7-14-11-25-19(24-5)17(14)16/h13-14,17,19H,6-12H2,1-5H3,(H,22,23)/t13-,14+,17-,19-,21+/m1/s1.
What are the key properties of (2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid?
(2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid is sourced from PubChem (CID 10383259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).