methyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate

C21H24O4 — CID 11151979

IUPACmethyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate
SMILESCOC(=O)[C@@]1(C)CC(=O)C2=C(c3ccoc3)C[C@]3(C)C2=C1CC[C@H]3C
InChIInChI=1S/C21H24O4/c1-12-5-6-15-18-17(16(22)10-21(15,3)19(23)24-4)14(9-20(12,18)2)13-7-8-25-11-13/h7-8,11-12H,5-6,9-10H2,1-4H3/t12-,20+,21+/m1/s1
InChIKeyUZOFSGSGPZZHSD-NSZCRDCNSA-N
MW340.42 g/mol
LogP4.32
Rot. Bonds2

About methyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate

methyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate (PubChem CID 11151979) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate
PubChem CID11151979
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namemethyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate
SMILESCOC(=O)[C@@]1(C)CC(=O)C2=C(c3ccoc3)C[C@]3(C)C2=C1CC[C@H]3C
InChIInChI=1S/C21H24O4/c1-12-5-6-15-18-17(16(22)10-21(15,3)19(23)24-4)14(9-20(12,18)2)13-7-8-25-11-13/h7-8,11-12H,5-6,9-10H2,1-4H3/t12-,20+,21+/m1/s1
InChIKeyUZOFSGSGPZZHSD-NSZCRDCNSA-N
XLogP4.32
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate?
The IUPAC name of methyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate (CID 11151979) is methyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate.
What is the SMILES notation for methyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate?
The canonical SMILES for methyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate is COC(=O)[C@@]1(C)CC(=O)C2=C(c3ccoc3)C[C@]3(C)C2=C1CC[C@H]3C.
What is the InChIKey of methyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate?
The InChIKey is UZOFSGSGPZZHSD-NSZCRDCNSA-N. The full InChI is InChI=1S/C21H24O4/c1-12-5-6-15-18-17(16(22)10-21(15,3)19(23)24-4)14(9-20(12,18)2)13-7-8-25-11-13/h7-8,11-12H,5-6,9-10H2,1-4H3/t12-,20+,21+/m1/s1.
What are the key properties of methyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate?
methyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8R,8aS)-2-(furan-3-yl)-5,8,8a-trimethyl-3-oxo-4,6,7,8-tetrahydro-1H-acenaphthylene-5-carboxylate is sourced from PubChem (CID 11151979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).