[(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol

C13H24O6 — CID 142892816

IUPAC[(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol
SMILESCOC(C)(C)O[C@@H]1CO[C@@]2(CO)OC(C)(C)O[C@H]2C1
InChIInChI=1S/C13H24O6/c1-11(2,15-5)17-9-6-10-13(8-14,16-7-9)19-12(3,4)18-10/h9-10,14H,6-8H2,1-5H3/t9-,10-,13-/m0/s1
InChIKeyUPLFRRFWTXTTGP-KWBADKCTSA-N
MW276.33 g/mol
LogP1.01
Rot. Bonds4

About [(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol

[(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol (PubChem CID 142892816) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is [(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol
PubChem CID142892816
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name[(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol
SMILESCOC(C)(C)O[C@@H]1CO[C@@]2(CO)OC(C)(C)O[C@H]2C1
InChIInChI=1S/C13H24O6/c1-11(2,15-5)17-9-6-10-13(8-14,16-7-9)19-12(3,4)18-10/h9-10,14H,6-8H2,1-5H3/t9-,10-,13-/m0/s1
InChIKeyUPLFRRFWTXTTGP-KWBADKCTSA-N
XLogP1.01
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol with MolForge

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Related Compounds

(3aS,6S,7aS)-3a-(chlorosulfonyloxymethyl)-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran
CID 142892821
(3aS,6R,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 11095402
[(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate
CID 11085259
[(1R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol
CID 117066508
[(1R,2R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 12671322
5-methoxy-2,2-dimethyl-1,3-dioxane
CID 59156430
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 175677124
2-[3-amino-4-(2-methoxypropan-2-yloxy)cyclopentyl]oxyethanol
CID 123374046
2-[(2S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxolan-2-yl]-2-methylpropan-1-ol
CID 154708000
[(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 143150820
(1R,2R,6S,7S,8R)-8-(hydroxymethyl)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 139057014
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 158843262

Frequently Asked Questions

What is the IUPAC name of [(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol?
The IUPAC name of [(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol (CID 142892816) is [(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol.
What is the SMILES notation for [(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol?
The canonical SMILES for [(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol is COC(C)(C)O[C@@H]1CO[C@@]2(CO)OC(C)(C)O[C@H]2C1.
What is the InChIKey of [(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol?
The InChIKey is UPLFRRFWTXTTGP-KWBADKCTSA-N. The full InChI is InChI=1S/C13H24O6/c1-11(2,15-5)17-9-6-10-13(8-14,16-7-9)19-12(3,4)18-10/h9-10,14H,6-8H2,1-5H3/t9-,10-,13-/m0/s1.
What are the key properties of [(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol?
[(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol has a molecular weight of 276.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol is sourced from PubChem (CID 142892816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).