(3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole

C18H23NO5 — CID 46201269

IUPAC(3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole
SMILESCC1(C)O[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@H]3[C@H](CCN3O)C[C@@H]2O1
InChIInChI=1S/C18H23NO5/c1-18(2)23-14-8-11-5-6-19(20)16(11)15(17(14)24-18)10-3-4-12-13(7-10)22-9-21-12/h3-4,7,11,14-17,20H,5-6,8-9H2,1-2H3/t11-,14+,15+,16-,17+/m1/s1
InChIKeyUEJFRVRPGABBBA-UTVHMOSLSA-N
MW333.38 g/mol
LogP2.50
Rot. Bonds1

About (3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole

(3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole (PubChem CID 46201269) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole.

Molecular Properties

Compound Name(3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole
PubChem CID46201269
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole
SMILESCC1(C)O[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@H]3[C@H](CCN3O)C[C@@H]2O1
InChIInChI=1S/C18H23NO5/c1-18(2)23-14-8-11-5-6-19(20)16(11)15(17(14)24-18)10-3-4-12-13(7-10)22-9-21-12/h3-4,7,11,14-17,20H,5-6,8-9H2,1-2H3/t11-,14+,15+,16-,17+/m1/s1
InChIKeyUEJFRVRPGABBBA-UTVHMOSLSA-N
XLogP2.50
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole with MolForge

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Related Compounds

methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate
CID 11988726
(4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
CID 92529380
cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
CID 178199727
dipropan-2-yl (1R,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1236230
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72905876
1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propan-2-ol;hydrochloride
CID 162332016
3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid
CID 94700040
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one
CID 18961179
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133110421
(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 124758819
1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylpropan-1-one
CID 72844680

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole?
The IUPAC name of (3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole (CID 46201269) is (3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole.
What is the SMILES notation for (3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole?
The canonical SMILES for (3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole is CC1(C)O[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@H]3[C@H](CCN3O)C[C@@H]2O1.
What is the InChIKey of (3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole?
The InChIKey is UEJFRVRPGABBBA-UTVHMOSLSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2)23-14-8-11-5-6-19(20)16(11)15(17(14)24-18)10-3-4-12-13(7-10)22-9-21-12/h3-4,7,11,14-17,20H,5-6,8-9H2,1-2H3/t11-,14+,15+,16-,17+/m1/s1.
What are the key properties of (3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole?
(3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole has a molecular weight of 333.38 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole is sourced from PubChem (CID 46201269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).