3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal

C16H20O4 — CID 117442552

IUPAC3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal
SMILESCC1Cc2c(c(O)c3c(c2C(C)CC=O)OC(C)C3)O1
InChIInChI=1S/C16H20O4/c1-8(4-5-17)13-11-6-9(2)20-16(11)14(18)12-7-10(3)19-15(12)13/h5,8-10,18H,4,6-7H2,1-3H3
InChIKeyAPTYAKJBVNBLRP-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.73
Rot. Bonds3

About 3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal

3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal (PubChem CID 117442552) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal.

Molecular Properties

Compound Name3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal
PubChem CID117442552
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal
SMILESCC1Cc2c(c(O)c3c(c2C(C)CC=O)OC(C)C3)O1
InChIInChI=1S/C16H20O4/c1-8(4-5-17)13-11-6-9(2)20-16(11)14(18)12-7-10(3)19-15(12)13/h5,8-10,18H,4,6-7H2,1-3H3
InChIKeyAPTYAKJBVNBLRP-UHFFFAOYSA-N
XLogP2.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal?
The IUPAC name of 3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal (CID 117442552) is 3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal.
What is the SMILES notation for 3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal?
The canonical SMILES for 3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal is CC1Cc2c(c(O)c3c(c2C(C)CC=O)OC(C)C3)O1.
What is the InChIKey of 3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal?
The InChIKey is APTYAKJBVNBLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-8(4-5-17)13-11-6-9(2)20-16(11)14(18)12-7-10(3)19-15(12)13/h5,8-10,18H,4,6-7H2,1-3H3.
What are the key properties of 3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal?
3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal has a molecular weight of 276.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal is sourced from PubChem (CID 117442552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).