methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate

C21H30O4 — CID 71546929

IUPACmethyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC2=C1CC[C@@H](C)[C@]2(C)CCC1=CC(=O)OC1
InChIInChI=1S/C21H30O4/c1-14-7-8-17-16(6-5-10-21(17,3)19(23)24-4)20(14,2)11-9-15-12-18(22)25-13-15/h12,14H,5-11,13H2,1-4H3/t14-,20+,21-/m1/s1
InChIKeyOGGDWNYFVSIVRK-PUCZYUMASA-N
MW346.47 g/mol
LogP4.35
Rot. Bonds4

About methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate

methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 71546929) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID71546929
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC2=C1CC[C@@H](C)[C@]2(C)CCC1=CC(=O)OC1
InChIInChI=1S/C21H30O4/c1-14-7-8-17-16(6-5-10-21(17,3)19(23)24-4)20(14,2)11-9-15-12-18(22)25-13-15/h12,14H,5-11,13H2,1-4H3/t14-,20+,21-/m1/s1
InChIKeyOGGDWNYFVSIVRK-PUCZYUMASA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate (CID 71546929) is methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate is COC(=O)[C@]1(C)CCCC2=C1CC[C@@H](C)[C@]2(C)CCC1=CC(=O)OC1.
What is the InChIKey of methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is OGGDWNYFVSIVRK-PUCZYUMASA-N. The full InChI is InChI=1S/C21H30O4/c1-14-7-8-17-16(6-5-10-21(17,3)19(23)24-4)20(14,2)11-9-15-12-18(22)25-13-15/h12,14H,5-11,13H2,1-4H3/t14-,20+,21-/m1/s1.
What are the key properties of methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate?
methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 71546929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).