5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole

C20H18O6 — CID 85383029

IUPAC5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole
SMILESCC1C(c2ccc3c(c2)OCO3)OC2(c3ccc4c(c3)OCO4)OC12C
InChIInChI=1S/C20H18O6/c1-11-18(12-3-5-14-16(7-12)23-9-21-14)25-20(19(11,2)26-20)13-4-6-15-17(8-13)24-10-22-15/h3-8,11,18H,9-10H2,1-2H3
InChIKeyMSOPBDPJGRPXDR-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.49
Rot. Bonds2

About 5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole

5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole (PubChem CID 85383029) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole
PubChem CID85383029
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole
SMILESCC1C(c2ccc3c(c2)OCO3)OC2(c3ccc4c(c3)OCO4)OC12C
InChIInChI=1S/C20H18O6/c1-11-18(12-3-5-14-16(7-12)23-9-21-14)25-20(19(11,2)26-20)13-4-6-15-17(8-13)24-10-22-15/h3-8,11,18H,9-10H2,1-2H3
InChIKeyMSOPBDPJGRPXDR-UHFFFAOYSA-N
XLogP3.49
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
CID 178199727
5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole
CID 13179341
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
5-(1-methylcyclobutyl)-1,3-benzodioxole
CID 130983520
(3R,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3,3a-diol
CID 162910976
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
4-(1,3-benzodioxol-5-yl)-4-methylpiperidine-2,6-dione
CID 63156117
(3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one
CID 101087163
5-[(1R,2S,5R,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1,3-benzodioxole
CID 11873078
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
2-(1,3-benzodioxol-5-yl)-2-methyl-3,4-dihydro-1H-quinoline
CID 175106521
(2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one
CID 102354850

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole (CID 85383029) is 5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole is CC1C(c2ccc3c(c2)OCO3)OC2(c3ccc4c(c3)OCO4)OC12C.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole?
The InChIKey is MSOPBDPJGRPXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-11-18(12-3-5-14-16(7-12)23-9-21-14)25-20(19(11,2)26-20)13-4-6-15-17(8-13)24-10-22-15/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of 5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole?
5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole has a molecular weight of 354.36 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole is sourced from PubChem (CID 85383029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).