(4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine

C12H16O4 — CID 11806321

IUPAC(4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine
SMILESC#CCO[C@@H]1C=CO[C@@H]2COC(C)(C)O[C@@H]12
InChIInChI=1S/C12H16O4/c1-4-6-13-9-5-7-14-10-8-15-12(2,3)16-11(9)10/h1,5,7,9-11H,6,8H2,2-3H3/t9-,10-,11+/m1/s1
InChIKeyCJIHDDBWAGTYBC-MXWKQRLJSA-N
MW224.26 g/mol
LogP1.07
Rot. Bonds2

About (4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine

(4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine (PubChem CID 11806321) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine
PubChem CID11806321
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine
SMILESC#CCO[C@@H]1C=CO[C@@H]2COC(C)(C)O[C@@H]12
InChIInChI=1S/C12H16O4/c1-4-6-13-9-5-7-14-10-8-15-12(2,3)16-11(9)10/h1,5,7,9-11H,6,8H2,2-3H3/t9-,10-,11+/m1/s1
InChIKeyCJIHDDBWAGTYBC-MXWKQRLJSA-N
XLogP1.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4aR,8R,8aR)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tri(propan-2-yl)silane
CID 11462014
(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 147251271
(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 158448016
2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 14332317
[(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate
CID 11470830
(3aR,4R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101395895
(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydrofuran-3-ol
CID 11030522
(4R)-2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane
CID 102409102
CID 160599998
CID 160599998
[(4aR,8R,8aR)-spiro[4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tert-butyl-diphenylsilane
CID 99738182
(4aR,7S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 102332171
(3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 54365077

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine (CID 11806321) is (4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine is C#CCO[C@@H]1C=CO[C@@H]2COC(C)(C)O[C@@H]12.
What is the InChIKey of (4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is CJIHDDBWAGTYBC-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-6-13-9-5-7-14-10-8-15-12(2,3)16-11(9)10/h1,5,7,9-11H,6,8H2,2-3H3/t9-,10-,11+/m1/s1.
What are the key properties of (4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
(4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 224.26 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 11806321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).