(3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole

C17H24O4 — CID 15304837

IUPAC(3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole
SMILESCC1(C)O[C@H]2[C@H]([C@H]3COC(C)(C)O3)C3=C(C=CC3)C[C@H]2O1
InChIInChI=1S/C17H24O4/c1-16(2)18-9-13(20-16)14-11-7-5-6-10(11)8-12-15(14)21-17(3,4)19-12/h5-6,12-15H,7-9H2,1-4H3/t12-,13-,14+,15-/m1/s1
InChIKeyMLYKIASGBJEVAM-APIJFGDWSA-N
MW292.38 g/mol
LogP2.93
Rot. Bonds1

About (3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole

(3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole (PubChem CID 15304837) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole.

Molecular Properties

Compound Name(3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole
PubChem CID15304837
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole
SMILESCC1(C)O[C@H]2[C@H]([C@H]3COC(C)(C)O3)C3=C(C=CC3)C[C@H]2O1
InChIInChI=1S/C17H24O4/c1-16(2)18-9-13(20-16)14-11-7-5-6-10(11)8-12-15(14)21-17(3,4)19-12/h5-6,12-15H,7-9H2,1-4H3/t12-,13-,14+,15-/m1/s1
InChIKeyMLYKIASGBJEVAM-APIJFGDWSA-N
XLogP2.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole 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

(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
(3aR,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one
CID 101061544
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 51575377
(4R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 122385251
(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 12651668
(1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one
CID 135019547
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(Z)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 101004851
7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 537482
(4aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 53362287

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole?
The IUPAC name of (3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole (CID 15304837) is (3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole.
What is the SMILES notation for (3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole?
The canonical SMILES for (3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole is CC1(C)O[C@H]2[C@H]([C@H]3COC(C)(C)O3)C3=C(C=CC3)C[C@H]2O1.
What is the InChIKey of (3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole?
The InChIKey is MLYKIASGBJEVAM-APIJFGDWSA-N. The full InChI is InChI=1S/C17H24O4/c1-16(2)18-9-13(20-16)14-11-7-5-6-10(11)8-12-15(14)21-17(3,4)19-12/h5-6,12-15H,7-9H2,1-4H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of (3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole?
(3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole has a molecular weight of 292.38 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole is sourced from PubChem (CID 15304837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).