(4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine

C12H22O6 — CID 129160825

IUPAC(4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESCOC[C@@H]1OCO[C@H]2[C@@H]1OCO[C@@H]2COC(C)C
InChIInChI=1S/C12H22O6/c1-8(2)14-5-10-12-11(17-7-16-10)9(4-13-3)15-6-18-12/h8-12H,4-7H2,1-3H3/t9-,10+,11+,12+/m0/s1
InChIKeyJARFEZMTMRIBQE-IRCOFANPSA-N
MW262.30 g/mol
LogP0.54
Rot. Bonds5

About (4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine

(4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (PubChem CID 129160825) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is (4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine.

Molecular Properties

Compound Name(4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
PubChem CID129160825
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name(4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESCOC[C@@H]1OCO[C@H]2[C@@H]1OCO[C@@H]2COC(C)C
InChIInChI=1S/C12H22O6/c1-8(2)14-5-10-12-11(17-7-16-10)9(4-13-3)15-6-18-12/h8-12H,4-7H2,1-3H3/t9-,10+,11+,12+/m0/s1
InChIKeyJARFEZMTMRIBQE-IRCOFANPSA-N
XLogP0.54
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine with MolForge

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Related Compounds

(4S,4aR,8R,8aR)-4,8-bis(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 129155573
[8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate
CID 166025836
(2R,3S)-3-methoxy-4-propan-2-yloxy-2-(propan-2-yloxymethyl)oxolane
CID 177259803
2-(propan-2-yloxymethyl)oxirane
CID 159998967
(2R,3R)-4-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxolane
CID 159866983
2-(methoxymethyl)-5-propan-2-yl-1,3-dioxane
CID 89076520
[(4R,8R,8aR)-4-(hydroxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methanol
CID 163521645
1,4-bis(propan-2-yloxymethyl)cyclohexane
CID 18739268
(2S)-2-(propan-2-yloxymethyl)-1,4-dioxane
CID 167458864
(3R,4R,5R)-3-fluoro-2-propan-2-yl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane
CID 153278394
[(3aS,4R,8S,8aS)-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepin-8-yl]methyl 4-methylbenzenesulfonate
CID 100876370
CID 174045763
CID 174045763

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The IUPAC name of (4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (CID 129160825) is (4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine.
What is the SMILES notation for (4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The canonical SMILES for (4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is COC[C@@H]1OCO[C@H]2[C@@H]1OCO[C@@H]2COC(C)C.
What is the InChIKey of (4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The InChIKey is JARFEZMTMRIBQE-IRCOFANPSA-N. The full InChI is InChI=1S/C12H22O6/c1-8(2)14-5-10-12-11(17-7-16-10)9(4-13-3)15-6-18-12/h8-12H,4-7H2,1-3H3/t9-,10+,11+,12+/m0/s1.
What are the key properties of (4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
(4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine has a molecular weight of 262.30 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8S,8aR)-8-(methoxymethyl)-4-(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is sourced from PubChem (CID 129160825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).