methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate

C21H34O5 — CID 22209984

IUPACmethyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
SMILESCOC(=O)CC1(C)CCC2(OC(CC(C)=O)C3C2C(C)CCC3(C)C)O1
InChIInChI=1S/C21H34O5/c1-13-7-8-19(3,4)18-15(11-14(2)22)25-21(17(13)18)10-9-20(5,26-21)12-16(23)24-6/h13,15,17-18H,7-12H2,1-6H3
InChIKeyRWLFRYFHRCCQGN-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.88
Rot. Bonds4

About methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate

methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate (PubChem CID 22209984) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
PubChem CID22209984
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
SMILESCOC(=O)CC1(C)CCC2(OC(CC(C)=O)C3C2C(C)CCC3(C)C)O1
InChIInChI=1S/C21H34O5/c1-13-7-8-19(3,4)18-15(11-14(2)22)25-21(17(13)18)10-9-20(5,26-21)12-16(23)24-6/h13,15,17-18H,7-12H2,1-6H3
InChIKeyRWLFRYFHRCCQGN-UHFFFAOYSA-N
XLogP3.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate?
The IUPAC name of methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate (CID 22209984) is methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate.
What is the SMILES notation for methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate?
The canonical SMILES for methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate is COC(=O)CC1(C)CCC2(OC(CC(C)=O)C3C2C(C)CCC3(C)C)O1.
What is the InChIKey of methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate?
The InChIKey is RWLFRYFHRCCQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-13-7-8-19(3,4)18-15(11-14(2)22)25-21(17(13)18)10-9-20(5,26-21)12-16(23)24-6/h13,15,17-18H,7-12H2,1-6H3.
What are the key properties of methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate?
methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate has a molecular weight of 366.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate is sourced from PubChem (CID 22209984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).