(2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one

C23H30O4 — CID 130314282

IUPAC(2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@@H](c2cc(CO)ccc2CO)OC1=O
InChIInChI=1S/C23H30O4/c1-16(2)6-4-7-17(3)8-5-9-19-13-22(27-23(19)26)21-12-18(14-24)10-11-20(21)15-25/h6,8,10-13,22,24-25H,4-5,7,9,14-15H2,1-3H3/b17-8+/t22-/m0/s1
InChIKeyYGVYFTSJQPHNTD-NSKACUHBSA-N
MW370.49 g/mol
LogP4.67
Rot. Bonds9

About (2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one

(2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one (PubChem CID 130314282) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
PubChem CID130314282
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@@H](c2cc(CO)ccc2CO)OC1=O
InChIInChI=1S/C23H30O4/c1-16(2)6-4-7-17(3)8-5-9-19-13-22(27-23(19)26)21-12-18(14-24)10-11-20(21)15-25/h6,8,10-13,22,24-25H,4-5,7,9,14-15H2,1-3H3/b17-8+/t22-/m0/s1
InChIKeyYGVYFTSJQPHNTD-NSKACUHBSA-N
XLogP4.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
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 (2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one (CID 130314282) is (2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one is CC(C)=CCC/C(C)=C/CCC1=C[C@@H](c2cc(CO)ccc2CO)OC1=O.
What is the InChIKey of (2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
The InChIKey is YGVYFTSJQPHNTD-NSKACUHBSA-N. The full InChI is InChI=1S/C23H30O4/c1-16(2)6-4-7-17(3)8-5-9-19-13-22(27-23(19)26)21-12-18(14-24)10-11-20(21)15-25/h6,8,10-13,22,24-25H,4-5,7,9,14-15H2,1-3H3/b17-8+/t22-/m0/s1.
What are the key properties of (2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
(2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one has a molecular weight of 370.49 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,5-bis(hydroxymethyl)phenyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one is sourced from PubChem (CID 130314282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).