3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one

C26H41NO3 — CID 69285943

IUPAC3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one
SMILESCOC[C@H]1CCCN1C1=C(C)C(=O)OC1CC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C26H41NO3/c1-19(2)10-7-11-20(3)12-8-13-21(4)15-16-24-25(22(5)26(28)30-24)27-17-9-14-23(27)18-29-6/h10,12,15,23-24H,7-9,11,13-14,16-18H2,1-6H3/t23-,24?/m1/s1
InChIKeyPAVOUNSSSFYSOA-MIHMCVIASA-N
MW415.62 g/mol
LogP6.11
Rot. Bonds11

About 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one

3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one (PubChem CID 69285943) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one
PubChem CID69285943
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one
SMILESCOC[C@H]1CCCN1C1=C(C)C(=O)OC1CC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C26H41NO3/c1-19(2)10-7-11-20(3)12-8-13-21(4)15-16-24-25(22(5)26(28)30-24)27-17-9-14-23(27)18-29-6/h10,12,15,23-24H,7-9,11,13-14,16-18H2,1-6H3/t23-,24?/m1/s1
InChIKeyPAVOUNSSSFYSOA-MIHMCVIASA-N
XLogP6.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one?
The IUPAC name of 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one (CID 69285943) is 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one.
What is the SMILES notation for 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one?
The canonical SMILES for 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one is COC[C@H]1CCCN1C1=C(C)C(=O)OC1CC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one?
The InChIKey is PAVOUNSSSFYSOA-MIHMCVIASA-N. The full InChI is InChI=1S/C26H41NO3/c1-19(2)10-7-11-20(3)12-8-13-21(4)15-16-24-25(22(5)26(28)30-24)27-17-9-14-23(27)18-29-6/h10,12,15,23-24H,7-9,11,13-14,16-18H2,1-6H3/t23-,24?/m1/s1.
What are the key properties of 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one?
3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one has a molecular weight of 415.62 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one is sourced from PubChem (CID 69285943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).