5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate

C13H14O4 — CID 142141201

IUPAC5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate
SMILESO=COCC1CCc2cc3c(cc2C1)OCO3
InChIInChI=1S/C13H14O4/c14-7-15-6-9-1-2-10-4-12-13(17-8-16-12)5-11(10)3-9/h4-5,7,9H,1-3,6,8H2
InChIKeySCVZYTQBVNIVKV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.69
Rot. Bonds3

About 5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate

5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate (PubChem CID 142141201) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate.

Molecular Properties

Compound Name5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate
PubChem CID142141201
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate
SMILESO=COCC1CCc2cc3c(cc2C1)OCO3
InChIInChI=1S/C13H14O4/c14-7-15-6-9-1-2-10-4-12-13(17-8-16-12)5-11(10)3-9/h4-5,7,9H,1-3,6,8H2
InChIKeySCVZYTQBVNIVKV-UHFFFAOYSA-N
XLogP1.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
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 5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate?
The IUPAC name of 5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate (CID 142141201) is 5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate.
What is the SMILES notation for 5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate?
The canonical SMILES for 5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate is O=COCC1CCc2cc3c(cc2C1)OCO3.
What is the InChIKey of 5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate?
The InChIKey is SCVZYTQBVNIVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c14-7-15-6-9-1-2-10-4-12-13(17-8-16-12)5-11(10)3-9/h4-5,7,9H,1-3,6,8H2.
What are the key properties of 5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate?
5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate has a molecular weight of 234.25 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate is sourced from PubChem (CID 142141201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).