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

C21H30O3 — CID 14262650

IUPACmethyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@]2(C)C(C)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1
InChIInChI=1S/C21H30O3/c1-15-6-5-7-18-20(15,2)12-9-17(19(22)23-4)21(18,3)11-8-16-10-13-24-14-16/h6,10,13-14,17-18H,5,7-9,11-12H2,1-4H3/t17-,18-,20-,21-/m0/s1
InChIKeyOLSXWVKJHIFZKA-QIJZPMMNSA-N
MW330.47 g/mol
LogP5.16
Rot. Bonds4

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

methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 14262650) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate
PubChem CID14262650
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@]2(C)C(C)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1
InChIInChI=1S/C21H30O3/c1-15-6-5-7-18-20(15,2)12-9-17(19(22)23-4)21(18,3)11-8-16-10-13-24-14-16/h6,10,13-14,17-18H,5,7-9,11-12H2,1-4H3/t17-,18-,20-,21-/m0/s1
InChIKeyOLSXWVKJHIFZKA-QIJZPMMNSA-N
XLogP5.16
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate (CID 14262650) is methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate is COC(=O)[C@@H]1CC[C@@]2(C)C(C)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1.
What is the InChIKey of methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is OLSXWVKJHIFZKA-QIJZPMMNSA-N. The full InChI is InChI=1S/C21H30O3/c1-15-6-5-7-18-20(15,2)12-9-17(19(22)23-4)21(18,3)11-8-16-10-13-24-14-16/h6,10,13-14,17-18H,5,7-9,11-12H2,1-4H3/t17-,18-,20-,21-/m0/s1.
What are the key properties of methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate?
methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 14262650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).