(4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene

C20H20O3 — CID 56958915

IUPAC(4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
SMILESc1ccc2c(c1)CC[C@@H]1[C@@H]2CCO[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O3/c1-2-4-15-13(3-1)5-7-17-16(15)9-10-21-20(17)14-6-8-18-19(11-14)23-12-22-18/h1-4,6,8,11,16-17,20H,5,7,9-10,12H2/t16-,17-,20+/m1/s1
InChIKeyHEWLIMHMVDJRBU-HLIPFELVSA-N
MW308.38 g/mol
LogP4.22
Rot. Bonds1

About (4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene

(4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene (PubChem CID 56958915) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene.

Molecular Properties

Compound Name(4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
PubChem CID56958915
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
SMILESc1ccc2c(c1)CC[C@@H]1[C@@H]2CCO[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O3/c1-2-4-15-13(3-1)5-7-17-16(15)9-10-21-20(17)14-6-8-18-19(11-14)23-12-22-18/h1-4,6,8,11,16-17,20H,5,7,9-10,12H2/t16-,17-,20+/m1/s1
InChIKeyHEWLIMHMVDJRBU-HLIPFELVSA-N
XLogP4.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,4aR,10bS)-9-methyl-4-naphthalen-2-yl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
CID 56958918
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
(1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 11196421
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 43202744
(3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol
CID 10988689
6-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-ol
CID 68666147
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 2853101
5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-isoindole
CID 65046520
5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole
CID 129392555
2-[[6-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]phenol
CID 101407475
(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The IUPAC name of (4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene (CID 56958915) is (4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene.
What is the SMILES notation for (4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The canonical SMILES for (4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene is c1ccc2c(c1)CC[C@@H]1[C@@H]2CCO[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The InChIKey is HEWLIMHMVDJRBU-HLIPFELVSA-N. The full InChI is InChI=1S/C20H20O3/c1-2-4-15-13(3-1)5-7-17-16(15)9-10-21-20(17)14-6-8-18-19(11-14)23-12-22-18/h1-4,6,8,11,16-17,20H,5,7,9-10,12H2/t16-,17-,20+/m1/s1.
What are the key properties of (4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
(4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene has a molecular weight of 308.38 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene is sourced from PubChem (CID 56958915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).