4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one

C20H32O6 — CID 163050130

IUPAC4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one
SMILESCC=C(C)C(O)C(C)C=CC(O)C(C)C(O)CC1CC(OC)=CC(=O)O1
InChIInChI=1S/C20H32O6/c1-6-12(2)20(24)13(3)7-8-17(21)14(4)18(22)10-16-9-15(25-5)11-19(23)26-16/h6-8,11,13-14,16-18,20-22,24H,9-10H2,1-5H3
InChIKeyZSCSHJBZNPXUQJ-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.10
Rot. Bonds9

About 4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one

4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one (PubChem CID 163050130) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one
PubChem CID163050130
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one
SMILESCC=C(C)C(O)C(C)C=CC(O)C(C)C(O)CC1CC(OC)=CC(=O)O1
InChIInChI=1S/C20H32O6/c1-6-12(2)20(24)13(3)7-8-17(21)14(4)18(22)10-16-9-15(25-5)11-19(23)26-16/h6-8,11,13-14,16-18,20-22,24H,9-10H2,1-5H3
InChIKeyZSCSHJBZNPXUQJ-UHFFFAOYSA-N
XLogP2.10
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one (CID 163050130) is 4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one is CC=C(C)C(O)C(C)C=CC(O)C(C)C(O)CC1CC(OC)=CC(=O)O1.
What is the InChIKey of 4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one?
The InChIKey is ZSCSHJBZNPXUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c1-6-12(2)20(24)13(3)7-8-17(21)14(4)18(22)10-16-9-15(25-5)11-19(23)26-16/h6-8,11,13-14,16-18,20-22,24H,9-10H2,1-5H3.
What are the key properties of 4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one?
4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one has a molecular weight of 368.47 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 163050130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).