(3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol

C12H18O4 — CID 102391654

IUPAC(3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
SMILESC=CC[C@@]1(O)[C@H](O)C=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H18O4/c1-4-7-12(14)9(13)6-5-8-10(12)16-11(2,3)15-8/h4-6,8-10,13-14H,1,7H2,2-3H3/t8-,9+,10-,12+/m0/s1
InChIKeyMZYNGKYINQKMPV-MIZYBKAJSA-N
MW226.27 g/mol
LogP0.74
Rot. Bonds2

About (3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol

(3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol (PubChem CID 102391654) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol.

Molecular Properties

Compound Name(3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
PubChem CID102391654
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
SMILESC=CC[C@@]1(O)[C@H](O)C=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H18O4/c1-4-7-12(14)9(13)6-5-8-10(12)16-11(2,3)15-8/h4-6,8-10,13-14H,1,7H2,2-3H3/t8-,9+,10-,12+/m0/s1
InChIKeyMZYNGKYINQKMPV-MIZYBKAJSA-N
XLogP0.74
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
CID 102391657
(3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 11321372
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
[(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 166975647
(4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 89411642
(3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 10243538
(3aS,4R,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 10710402
4-ethenyl-2-prop-2-enyl-1,3-dioxolan-2-ol
CID 87747392
(3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole;(1R,2S)-cyclohexa-3,5-diene-1,2-diol;ethane;propane
CID 158335466
7-prop-2-enylbicyclo[2.2.1]heptan-7-ol
CID 171053323
(E)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 25269666
2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane
CID 10932381

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol?
The IUPAC name of (3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol (CID 102391654) is (3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol.
What is the SMILES notation for (3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol?
The canonical SMILES for (3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol is C=CC[C@@]1(O)[C@H](O)C=C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol?
The InChIKey is MZYNGKYINQKMPV-MIZYBKAJSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-7-12(14)9(13)6-5-8-10(12)16-11(2,3)15-8/h4-6,8-10,13-14H,1,7H2,2-3H3/t8-,9+,10-,12+/m0/s1.
What are the key properties of (3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol?
(3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol has a molecular weight of 226.27 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol is sourced from PubChem (CID 102391654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).