(4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene

C21H20O5 — CID 51704096

IUPAC(4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene
SMILESc1cc2c(cc1[C@H]1O[C@H]3CCCC[C@H]3c3cc4c(cc31)OCO4)OCO2
InChIInChI=1S/C21H20O5/c1-2-4-16-13(3-1)14-8-19-20(25-11-24-19)9-15(14)21(26-16)12-5-6-17-18(7-12)23-10-22-17/h5-9,13,16,21H,1-4,10-11H2/t13-,16-,21+/m0/s1
InChIKeyWDHGTNCMVJMBMN-UYTHQXMGSA-N
MW352.39 g/mol
LogP4.29
Rot. Bonds1

About (4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene

(4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene (PubChem CID 51704096) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene.

Molecular Properties

Compound Name(4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene
PubChem CID51704096
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene
SMILESc1cc2c(cc1[C@H]1O[C@H]3CCCC[C@H]3c3cc4c(cc31)OCO4)OCO2
InChIInChI=1S/C21H20O5/c1-2-4-16-13(3-1)14-8-19-20(25-11-24-19)9-15(14)21(26-16)12-5-6-17-18(7-12)23-10-22-17/h5-9,13,16,21H,1-4,10-11H2/t13-,16-,21+/m0/s1
InChIKeyWDHGTNCMVJMBMN-UYTHQXMGSA-N
XLogP4.29
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene with MolForge

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Related Compounds

5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
5-(oxolan-2-yl)-1,3-benzodioxole
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(3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride
CID 10636570
(1S,2S,4S,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 100824865
(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 7077442
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid
CID 81008996
2-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 5210314
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylcyclohexan-1-amine
CID 62801780
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
3-(1,3-benzodioxol-5-yl)piperidine
CID 66727486
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene?
The IUPAC name of (4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene (CID 51704096) is (4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene.
What is the SMILES notation for (4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene?
The canonical SMILES for (4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene is c1cc2c(cc1[C@H]1O[C@H]3CCCC[C@H]3c3cc4c(cc31)OCO4)OCO2.
What is the InChIKey of (4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene?
The InChIKey is WDHGTNCMVJMBMN-UYTHQXMGSA-N. The full InChI is InChI=1S/C21H20O5/c1-2-4-16-13(3-1)14-8-19-20(25-11-24-19)9-15(14)21(26-16)12-5-6-17-18(7-12)23-10-22-17/h5-9,13,16,21H,1-4,10-11H2/t13-,16-,21+/m0/s1.
What are the key properties of (4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene?
(4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene has a molecular weight of 352.39 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene is sourced from PubChem (CID 51704096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).