methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate

C20H26O4 — CID 637430

IUPACmethyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(CCc2ccoc2)[C@H](C)CC[C@H]2C(C)=CC(=O)C[C@@H]21
InChIInChI=1S/C20H26O4/c1-13-10-16(21)11-18-17(13)5-4-14(2)20(18,19(22)23-3)8-6-15-7-9-24-12-15/h7,9-10,12,14,17-18H,4-6,8,11H2,1-3H3/t14-,17+,18+,20-/m1/s1
InChIKeyYIQWACJXRWSNLU-QBMUGXQSSA-N
MW330.42 g/mol
LogP3.95
Rot. Bonds4

About methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate

methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 637430) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID637430
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Namemethyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(CCc2ccoc2)[C@H](C)CC[C@H]2C(C)=CC(=O)C[C@@H]21
InChIInChI=1S/C20H26O4/c1-13-10-16(21)11-18-17(13)5-4-14(2)20(18,19(22)23-3)8-6-15-7-9-24-12-15/h7,9-10,12,14,17-18H,4-6,8,11H2,1-3H3/t14-,17+,18+,20-/m1/s1
InChIKeyYIQWACJXRWSNLU-QBMUGXQSSA-N
XLogP3.95
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate (CID 637430) is methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate is COC(=O)[C@]1(CCc2ccoc2)[C@H](C)CC[C@H]2C(C)=CC(=O)C[C@@H]21.
What is the InChIKey of methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is YIQWACJXRWSNLU-QBMUGXQSSA-N. The full InChI is InChI=1S/C20H26O4/c1-13-10-16(21)11-18-17(13)5-4-14(2)20(18,19(22)23-3)8-6-15-7-9-24-12-15/h7,9-10,12,14,17-18H,4-6,8,11H2,1-3H3/t14-,17+,18+,20-/m1/s1.
What are the key properties of methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 330.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 637430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).