6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one

C13H18O4 — CID 135011917

IUPAC6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC[C@@H](O)C/C=C\C=C\C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H18O4/c1-10(14)7-5-4-6-8-11-9-12(15)17-13(2,3)16-11/h4-6,8-10,14H,7H2,1-3H3/b5-4-,8-6+/t10-/m1/s1
InChIKeyUNIQZQJRRYYITN-ILFBQWLFSA-N
MW238.28 g/mol
LogP2.06
Rot. Bonds4

About 6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 135011917) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID135011917
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC[C@@H](O)C/C=C\C=C\C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H18O4/c1-10(14)7-5-4-6-8-11-9-12(15)17-13(2,3)16-11/h4-6,8-10,14H,7H2,1-3H3/b5-4-,8-6+/t10-/m1/s1
InChIKeyUNIQZQJRRYYITN-ILFBQWLFSA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyrenocine C
CID 6439921
Pyrenocine I
CID 49780759
5-(3-Hydroxybut-1-enyl)-4-methoxy-6-methylpyran-2-one
CID 75291526
9-Hydroxylarone
CID 122211426
Marinopyrone A
CID 132535199
5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one
CID 134159025
Xylapyrone F
CID 139587395
Tolypocladone A
CID 139591339
6-(2'R-hydroxy-3'E,5'E-diene-1'-heptyl)-4-hydroxy-3-methyl-2H-pyran-2-one
CID 146682577
Angupyrone B
CID 156581430
(R,E)-5-(3-hydroxybut-1-en-1-yl)-4-methoxy-6-methyl-2H-pyran-2-one
CID 156581865
6-(4-Hydroxyhex-2-en-2-yl)-4-methoxy-3-methylpyran-2-one
CID 162949481

Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 135011917) is 6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one is C[C@@H](O)C/C=C\C=C\C1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is UNIQZQJRRYYITN-ILFBQWLFSA-N. The full InChI is InChI=1S/C13H18O4/c1-10(14)7-5-4-6-8-11-9-12(15)17-13(2,3)16-11/h4-6,8-10,14H,7H2,1-3H3/b5-4-,8-6+/t10-/m1/s1.
What are the key properties of 6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 238.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3Z,6R)-6-hydroxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 135011917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).