5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole

C25H28O6 — CID 162902548

IUPAC5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
SMILESCOc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc3c(c2)OCO3)ccc1OCC=C(C)C
InChIInChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-8,10-11,18-19,24-25H,9,12-14H2,1-3H3/t18-,19-,24+,25-/m1/s1
InChIKeyWXYFFRZGPDZASV-ZSVMJGIMSA-N
MW424.49 g/mol
LogP4.84
Rot. Bonds6

About 5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole

5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole (PubChem CID 162902548) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
PubChem CID162902548
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
SMILESCOc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc3c(c2)OCO3)ccc1OCC=C(C)C
InChIInChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-8,10-11,18-19,24-25H,9,12-14H2,1-3H3/t18-,19-,24+,25-/m1/s1
InChIKeyWXYFFRZGPDZASV-ZSVMJGIMSA-N
XLogP4.84
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole?
The IUPAC name of 5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole (CID 162902548) is 5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole is COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc3c(c2)OCO3)ccc1OCC=C(C)C.
What is the InChIKey of 5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole?
The InChIKey is WXYFFRZGPDZASV-ZSVMJGIMSA-N. The full InChI is InChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-8,10-11,18-19,24-25H,9,12-14H2,1-3H3/t18-,19-,24+,25-/m1/s1.
What are the key properties of 5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole?
5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole has a molecular weight of 424.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole is sourced from PubChem (CID 162902548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).