(3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole

C16H26O4 — CID 134864305

IUPAC(3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole
SMILESCC1(C)OCC([C@@H]2C=C[C@]3(C)OC(C)(C)O[C@@H]3C2)CO1
InChIInChI=1S/C16H26O4/c1-14(2)17-9-12(10-18-14)11-6-7-16(5)13(8-11)19-15(3,4)20-16/h6-7,11-13H,8-10H2,1-5H3/t11-,13-,16+/m1/s1
InChIKeyAWQGAEMTMLJLOV-KFNAQCHYSA-N
MW282.38 g/mol
LogP2.87
Rot. Bonds1

About (3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole

(3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole (PubChem CID 134864305) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole
PubChem CID134864305
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole
SMILESCC1(C)OCC([C@@H]2C=C[C@]3(C)OC(C)(C)O[C@@H]3C2)CO1
InChIInChI=1S/C16H26O4/c1-14(2)17-9-12(10-18-14)11-6-7-16(5)13(8-11)19-15(3,4)20-16/h6-7,11-13H,8-10H2,1-5H3/t11-,13-,16+/m1/s1
InChIKeyAWQGAEMTMLJLOV-KFNAQCHYSA-N
XLogP2.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole?
The IUPAC name of (3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole (CID 134864305) is (3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole.
What is the SMILES notation for (3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole?
The canonical SMILES for (3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole is CC1(C)OCC([C@@H]2C=C[C@]3(C)OC(C)(C)O[C@@H]3C2)CO1.
What is the InChIKey of (3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole?
The InChIKey is AWQGAEMTMLJLOV-KFNAQCHYSA-N. The full InChI is InChI=1S/C16H26O4/c1-14(2)17-9-12(10-18-14)11-6-7-16(5)13(8-11)19-15(3,4)20-16/h6-7,11-13H,8-10H2,1-5H3/t11-,13-,16+/m1/s1.
What are the key properties of (3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole?
(3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole has a molecular weight of 282.38 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxole is sourced from PubChem (CID 134864305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).