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

C21H32O5 — CID 10090191

IUPACmethyl (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
SMILESCOC(=O)[C@H](C)C1=C([C@@]2(C)CCCC(C)(C)C2)CC[C@H]2C(=O)O[C@@H](O)[C@@H]12
InChIInChI=1S/C21H32O5/c1-12(17(22)25-5)15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(24)26-18(13)23/h12-13,16,19,24H,6-11H2,1-5H3/t12-,13-,16-,19-,21+/m1/s1
InChIKeySDGGWXWGWPCOKT-ZEFAKGJLSA-N
MW364.48 g/mol
LogP3.60
Rot. Bonds3

About 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

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 (PubChem CID 10090191) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10090191
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](C)C1=C([C@@]2(C)CCCC(C)(C)C2)CC[C@H]2C(=O)O[C@@H](O)[C@@H]12
InChIInChI=1S/C21H32O5/c1-12(17(22)25-5)15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(24)26-18(13)23/h12-13,16,19,24H,6-11H2,1-5H3/t12-,13-,16-,19-,21+/m1/s1
InChIKeySDGGWXWGWPCOKT-ZEFAKGJLSA-N
XLogP3.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
(4R,5R)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-hydroxyoxolan-2-one
CID 162873792
(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
(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
(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
methyl (2R)-2-[(3aR,7aR)-3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3a,6,7,7a-tetrahydro-1H-2-benzofuran-4-yl]propanoate
CID 12144852
9-Methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
CID 14759830

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](C)C1=C([C@@]2(C)CCCC(C)(C)C2)CC[C@H]2C(=O)O[C@@H](O)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is SDGGWXWGWPCOKT-ZEFAKGJLSA-N. The full InChI is InChI=1S/C21H32O5/c1-12(17(22)25-5)15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(24)26-18(13)23/h12-13,16,19,24H,6-11H2,1-5H3/t12-,13-,16-,19-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 364.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10090191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).