4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

C10H18O5 — CID 140529080

IUPAC4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESCOC1CC(OC)C2OCOC2C1OC
InChIInChI=1S/C10H18O5/c1-11-6-4-7(12-2)9-10(8(6)13-3)15-5-14-9/h6-10H,4-5H2,1-3H3
InChIKeyIBFBRNQJOKSNHG-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.18
Rot. Bonds3

About 4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (PubChem CID 140529080) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.

Molecular Properties

Compound Name4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
PubChem CID140529080
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESCOC1CC(OC)C2OCOC2C1OC
InChIInChI=1S/C10H18O5/c1-11-6-4-7(12-2)9-10(8(6)13-3)15-5-14-9/h6-10H,4-5H2,1-3H3
InChIKeyIBFBRNQJOKSNHG-UHFFFAOYSA-N
XLogP0.18
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,3aR,6S,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(3S,3aR,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(3R,3aR,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 159029439
(3R,3aR,6R,6aS)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 7168228
(3S,3aS,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 13002871
(3S,6S,6aR)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 163517831
(3aR,6S,7aR)-6-methoxy-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 138983814
(2R,4R)-3,4-dimethoxy-6-methyloxan-2-ol
CID 129044548
(3R,5R)-3,4,5-trimethoxyoxane
CID 6428184
trans-(1S,2S)-1-methoxy-2-methylcyclopropane
CID 176834458
(3S,6S)-3-methoxy-6-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 118967664
5-methoxy-10-methyl-2,3,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-[1,4]dioxino[2,3-f]quinoline
CID 163940390
8-methoxy-2,5-dioxatricyclo[4.3.0.07,9]nonane
CID 163552350
6,7-dimethoxy-3-oxatricyclo[3.2.1.02,4]octane
CID 22123812

Frequently Asked Questions

What is the IUPAC name of 4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The IUPAC name of 4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (CID 140529080) is 4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.
What is the SMILES notation for 4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The canonical SMILES for 4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is COC1CC(OC)C2OCOC2C1OC.
What is the InChIKey of 4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The InChIKey is IBFBRNQJOKSNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-11-6-4-7(12-2)9-10(8(6)13-3)15-5-14-9/h6-10H,4-5H2,1-3H3.
What are the key properties of 4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole has a molecular weight of 218.25 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is sourced from PubChem (CID 140529080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).