(2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one

C25H30O5 — CID 54718742

IUPAC(2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one
SMILESCC1=C(O)[C@@H](CC(C)/C=C/C=C(\C)CCCc2coc(Cc3ccoc3)c2)OC1=O
InChIInChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h4,6,8,10-11,13,15-16,18,23,26H,5,7,9,12,14H2,1-3H3/b8-4+,17-6+/t18?,23-/m1/s1
InChIKeyPTQLMVKRWRINAA-FTAGMCQJSA-N
MW410.51 g/mol
LogP6.07
Rot. Bonds10

About (2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one

(2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one (PubChem CID 54718742) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one
PubChem CID54718742
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one
SMILESCC1=C(O)[C@@H](CC(C)/C=C/C=C(\C)CCCc2coc(Cc3ccoc3)c2)OC1=O
InChIInChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h4,6,8,10-11,13,15-16,18,23,26H,5,7,9,12,14H2,1-3H3/b8-4+,17-6+/t18?,23-/m1/s1
InChIKeyPTQLMVKRWRINAA-FTAGMCQJSA-N
XLogP6.07
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one?
The IUPAC name of (2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one (CID 54718742) is (2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one is CC1=C(O)[C@@H](CC(C)/C=C/C=C(\C)CCCc2coc(Cc3ccoc3)c2)OC1=O.
What is the InChIKey of (2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one?
The InChIKey is PTQLMVKRWRINAA-FTAGMCQJSA-N. The full InChI is InChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h4,6,8,10-11,13,15-16,18,23,26H,5,7,9,12,14H2,1-3H3/b8-4+,17-6+/t18?,23-/m1/s1.
What are the key properties of (2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one?
(2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one has a molecular weight of 410.51 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one is sourced from PubChem (CID 54718742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).