(Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

C20H22O6 — CID 70390766

IUPAC(Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\CC1COC(c2ccoc2)OC1c1ccccc1O
InChIInChI=1S/C20H22O6/c21-17-8-5-4-7-16(17)19-14(6-2-1-3-9-18(22)23)13-25-20(26-19)15-10-11-24-12-15/h1-2,4-5,7-8,10-12,14,19-21H,3,6,9,13H2,(H,22,23)/b2-1-
InChIKeyVCBVGMOASMDWLO-UPHRSURJSA-N
MW358.39 g/mol
LogP4.20
Rot. Bonds7

About (Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

(Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 70390766) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID70390766
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\CC1COC(c2ccoc2)OC1c1ccccc1O
InChIInChI=1S/C20H22O6/c21-17-8-5-4-7-16(17)19-14(6-2-1-3-9-18(22)23)13-25-20(26-19)15-10-11-24-12-15/h1-2,4-5,7-8,10-12,14,19-21H,3,6,9,13H2,(H,22,23)/b2-1-
InChIKeyVCBVGMOASMDWLO-UPHRSURJSA-N
XLogP4.20
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 70390766) is (Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is O=C(O)CC/C=C\CC1COC(c2ccoc2)OC1c1ccccc1O.
What is the InChIKey of (Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is VCBVGMOASMDWLO-UPHRSURJSA-N. The full InChI is InChI=1S/C20H22O6/c21-17-8-5-4-7-16(17)19-14(6-2-1-3-9-18(22)23)13-25-20(26-19)15-10-11-24-12-15/h1-2,4-5,7-8,10-12,14,19-21H,3,6,9,13H2,(H,22,23)/b2-1-.
What are the key properties of (Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
(Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 358.39 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 70390766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).