(1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol

C11H16O4 — CID 132594237

IUPAC(1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol
SMILESCC1(C)OCC2=C[C@@H](O)[C@@H]3O[C@]3(C)[C@H]2O1
InChIInChI=1S/C11H16O4/c1-10(2)13-5-6-4-7(12)9-11(3,15-9)8(6)14-10/h4,7-9,12H,5H2,1-3H3/t7-,8+,9+,11-/m1/s1
InChIKeyCZKIIPDPDYCRBU-UYAYMFIHSA-N
MW212.24 g/mol
LogP0.60
Rot. Bonds

About (1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol

(1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol (PubChem CID 132594237) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol.

Molecular Properties

Compound Name(1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol
PubChem CID132594237
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol
SMILESCC1(C)OCC2=C[C@@H](O)[C@@H]3O[C@]3(C)[C@H]2O1
InChIInChI=1S/C11H16O4/c1-10(2)13-5-6-4-7(12)9-11(3,15-9)8(6)14-10/h4,7-9,12H,5H2,1-3H3/t7-,8+,9+,11-/m1/s1
InChIKeyCZKIIPDPDYCRBU-UYAYMFIHSA-N
XLogP0.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine
CID 25023423
4-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxan-5-one
CID 15193626
[(1R,9R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-yl] acetate
CID 101288170
(5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate
CID 123855300
[(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate
CID 130235266
(4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one
CID 102004829
(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 14101922
(14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
CID 145317036
[(1S,4S,5S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] methanesulfonate
CID 129179231
2,2-dimethyl-1,3-dioxolan-4-ol;methanol
CID 70486322
[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate
CID 130235270
[(6R,6aR,8R,9R,10aS,10bR)-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxin-6-yl]oxy-tert-butyl-dimethylsilane
CID 135013965

Frequently Asked Questions

What is the IUPAC name of (1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol?
The IUPAC name of (1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol (CID 132594237) is (1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol.
What is the SMILES notation for (1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol?
The canonical SMILES for (1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol is CC1(C)OCC2=C[C@@H](O)[C@@H]3O[C@]3(C)[C@H]2O1.
What is the InChIKey of (1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol?
The InChIKey is CZKIIPDPDYCRBU-UYAYMFIHSA-N. The full InChI is InChI=1S/C11H16O4/c1-10(2)13-5-6-4-7(12)9-11(3,15-9)8(6)14-10/h4,7-9,12H,5H2,1-3H3/t7-,8+,9+,11-/m1/s1.
What are the key properties of (1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol?
(1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol has a molecular weight of 212.24 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol is sourced from PubChem (CID 132594237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).