6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol

C25H32O6 — CID 155131425

IUPAC6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol
SMILESCCCc1ccc(C2CC(O)CC(CO)(CO)O2)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H32O6/c1-2-3-18-5-6-19(23-13-21(28)14-25(15-26,16-27)31-23)12-20(18)10-17-4-7-22-24(11-17)30-9-8-29-22/h4-7,11-12,21,23,26-28H,2-3,8-10,13-16H2,1H3
InChIKeyWZJGVYPVXWOHDX-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.94
Rot. Bonds7

About 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol

6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol (PubChem CID 155131425) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol
PubChem CID155131425
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol
SMILESCCCc1ccc(C2CC(O)CC(CO)(CO)O2)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H32O6/c1-2-3-18-5-6-19(23-13-21(28)14-25(15-26,16-27)31-23)12-20(18)10-17-4-7-22-24(11-17)30-9-8-29-22/h4-7,11-12,21,23,26-28H,2-3,8-10,13-16H2,1H3
InChIKeyWZJGVYPVXWOHDX-UHFFFAOYSA-N
XLogP2.94
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol?
The IUPAC name of 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol (CID 155131425) is 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol is CCCc1ccc(C2CC(O)CC(CO)(CO)O2)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol?
The InChIKey is WZJGVYPVXWOHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-2-3-18-5-6-19(23-13-21(28)14-25(15-26,16-27)31-23)12-20(18)10-17-4-7-22-24(11-17)30-9-8-29-22/h4-7,11-12,21,23,26-28H,2-3,8-10,13-16H2,1H3.
What are the key properties of 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol?
6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol has a molecular weight of 428.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 155131425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).