1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

C29H40O6 — CID 58995446

IUPAC1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
SMILESCCCc1ccc(C2OC(C(O)CO)C3OC(c4ccc(CCC)cc4)OC(CCC)C3O2)cc1
InChIInChI=1S/C29H40O6/c1-4-7-19-10-14-21(15-11-19)28-32-24(9-6-3)26-27(35-28)25(23(31)18-30)33-29(34-26)22-16-12-20(8-5-2)13-17-22/h10-17,23-31H,4-9,18H2,1-3H3
InChIKeyPIYNPBVOTLQBTC-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.01
Rot. Bonds10

About 1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol (PubChem CID 58995446) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is 1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
PubChem CID58995446
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
SMILESCCCc1ccc(C2OC(C(O)CO)C3OC(c4ccc(CCC)cc4)OC(CCC)C3O2)cc1
InChIInChI=1S/C29H40O6/c1-4-7-19-10-14-21(15-11-19)28-32-24(9-6-3)26-27(35-28)25(23(31)18-30)33-29(34-26)22-16-12-20(8-5-2)13-17-22/h10-17,23-31H,4-9,18H2,1-3H3
InChIKeyPIYNPBVOTLQBTC-UHFFFAOYSA-N
XLogP5.01
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol (CID 58995446) is 1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol is CCCc1ccc(C2OC(C(O)CO)C3OC(c4ccc(CCC)cc4)OC(CCC)C3O2)cc1.
What is the InChIKey of 1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
The InChIKey is PIYNPBVOTLQBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6/c1-4-7-19-10-14-21(15-11-19)28-32-24(9-6-3)26-27(35-28)25(23(31)18-30)33-29(34-26)22-16-12-20(8-5-2)13-17-22/h10-17,23-31H,4-9,18H2,1-3H3.
What are the key properties of 1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol has a molecular weight of 484.63 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol is sourced from PubChem (CID 58995446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).