(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine

C26H46O6 — CID 22851092

IUPAC(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine
SMILESCCCCC/C=C/COC[C@H]1O[C@@]2(OC)COC(C)(C)O[C@H]2[C@@H]1OC/C=C/CCCCC
InChIInChI=1S/C26H46O6/c1-6-8-10-12-14-16-18-28-20-22-23(29-19-17-15-13-11-9-7-2)24-26(27-5,31-22)21-30-25(3,4)32-24/h14-17,22-24H,6-13,18-21H2,1-5H3/b16-14+,17-15+/t22-,23-,24+,26+/m1/s1
InChIKeyWUYQVJCSISSKAS-HREURQDFSA-N
MW454.65 g/mol
LogP5.55
Rot. Bonds16

About (4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine

(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine (PubChem CID 22851092) has the molecular formula C26H46O6 and a molecular weight of 454.65 g/mol. Its IUPAC name is (4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine
PubChem CID22851092
Molecular FormulaC26H46O6
Molecular Weight454.65 g/mol
Exact Mass454.33
IUPAC Name(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine
SMILESCCCCC/C=C/COC[C@H]1O[C@@]2(OC)COC(C)(C)O[C@H]2[C@@H]1OC/C=C/CCCCC
InChIInChI=1S/C26H46O6/c1-6-8-10-12-14-16-18-28-20-22-23(29-19-17-15-13-11-9-7-2)24-26(27-5,31-22)21-30-25(3,4)32-24/h14-17,22-24H,6-13,18-21H2,1-5H3/b16-14+,17-15+/t22-,23-,24+,26+/m1/s1
InChIKeyWUYQVJCSISSKAS-HREURQDFSA-N
XLogP5.55
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine?
The IUPAC name of (4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine (CID 22851092) is (4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine?
The canonical SMILES for (4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine is CCCCC/C=C/COC[C@H]1O[C@@]2(OC)COC(C)(C)O[C@H]2[C@@H]1OC/C=C/CCCCC.
What is the InChIKey of (4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine?
The InChIKey is WUYQVJCSISSKAS-HREURQDFSA-N. The full InChI is InChI=1S/C26H46O6/c1-6-8-10-12-14-16-18-28-20-22-23(29-19-17-15-13-11-9-7-2)24-26(27-5,31-22)21-30-25(3,4)32-24/h14-17,22-24H,6-13,18-21H2,1-5H3/b16-14+,17-15+/t22-,23-,24+,26+/m1/s1.
What are the key properties of (4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine?
(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine has a molecular weight of 454.65 g/mol, XLogP of 5.55, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-[(E)-oct-2-enoxy]-6-[[(E)-oct-2-enoxy]methyl]-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine is sourced from PubChem (CID 22851092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).