(2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde

C13H22O6 — CID 139249789

IUPAC(2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde
SMILESCOC1(OC)C[C@@H]([C@H]2COC(C)(C)O2)O[C@@H](C=O)C1
InChIInChI=1S/C13H22O6/c1-12(2)17-8-11(19-12)10-6-13(15-3,16-4)5-9(7-14)18-10/h7,9-11H,5-6,8H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyILQFRZNZKCBXSP-OUAUKWLOSA-N
MW274.31 g/mol
LogP0.87
Rot. Bonds4

About (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde

(2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde (PubChem CID 139249789) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde
PubChem CID139249789
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde
SMILESCOC1(OC)C[C@@H]([C@H]2COC(C)(C)O2)O[C@@H](C=O)C1
InChIInChI=1S/C13H22O6/c1-12(2)17-8-11(19-12)10-6-13(15-3,16-4)5-9(7-14)18-10/h7,9-11H,5-6,8H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyILQFRZNZKCBXSP-OUAUKWLOSA-N
XLogP0.87
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-propoxyoxane-2-carbaldehyde
CID 25113108
methyl (5R,7S)-1,6-dioxaspiro[4.5]decane-7-carboxylate
CID 15946863
(4S,5R)-5-[(R)-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 16037431
(2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one
CID 135030980
ethyl (2R,6S)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate
CID 10737342
ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate
CID 10761118
methyl (4R,6S)-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carboxylate
CID 101651209
5,6-Dimethoxy-6-methyl-2-pentyloxan-3-one
CID 11042980
(2R,6S)-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-ethyloxan-3-one
CID 57928129
2-[3-(2,4,5-Trimethyl-1,3-dioxolan-2-yl)propyl]oxan-3-one
CID 68143378
Methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 72745211
5-[1-Butoxy-3-(3-methoxypentan-3-yloxy)butyl]-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 89372052

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde?
The IUPAC name of (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde (CID 139249789) is (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde.
What is the SMILES notation for (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde?
The canonical SMILES for (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde is COC1(OC)C[C@@H]([C@H]2COC(C)(C)O2)O[C@@H](C=O)C1.
What is the InChIKey of (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde?
The InChIKey is ILQFRZNZKCBXSP-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H22O6/c1-12(2)17-8-11(19-12)10-6-13(15-3,16-4)5-9(7-14)18-10/h7,9-11H,5-6,8H2,1-4H3/t9-,10+,11-/m1/s1.
What are the key properties of (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde?
(2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde has a molecular weight of 274.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxane-2-carbaldehyde is sourced from PubChem (CID 139249789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).