[(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

C13H22O6 — CID 174331511

IUPAC[(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
SMILESCOC1(C)OC2[C@H](OC(COC(C)=O)[C@H](C)[C@@H]2C)O1
InChIInChI=1S/C13H22O6/c1-7-8(2)11-12(19-13(4,15-5)18-11)17-10(7)6-16-9(3)14/h7-8,10-12H,6H2,1-5H3/t7-,8+,10?,11?,12-,13?/m1/s1
InChIKeyOLHQTNKIYODROP-LJTCHENOSA-N
MW274.31 g/mol
LogP1.28
Rot. Bonds3

About [(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

[(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (PubChem CID 174331511) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is [(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
PubChem CID174331511
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name[(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
SMILESCOC1(C)OC2[C@H](OC(COC(C)=O)[C@H](C)[C@@H]2C)O1
InChIInChI=1S/C13H22O6/c1-7-8(2)11-12(19-13(4,15-5)18-11)17-10(7)6-16-9(3)14/h7-8,10-12H,6H2,1-5H3/t7-,8+,10?,11?,12-,13?/m1/s1
InChIKeyOLHQTNKIYODROP-LJTCHENOSA-N
XLogP1.28
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate with MolForge

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Related Compounds

[(5S,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526271
[(2R,3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 97302399
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526273
[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102031520
[(5R,6S,7S,7aR)-6,7-diacetyloxy-2-methyl-2-(2-methylpropoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 134936701
[(2R,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(4-methoxyphenoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 134920287
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(3aS,5R,6R,7S,7aS)-2-[[(3aS,5R,6R,7S,7aS)-7-[[(3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-acetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 10898272
CID 171369908
CID 171369908
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 161274867
[(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 124708452
CID 42560815
CID 42560815

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The IUPAC name of [(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (CID 174331511) is [(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.
What is the SMILES notation for [(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The canonical SMILES for [(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is COC1(C)OC2[C@H](OC(COC(C)=O)[C@H](C)[C@@H]2C)O1.
What is the InChIKey of [(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The InChIKey is OLHQTNKIYODROP-LJTCHENOSA-N. The full InChI is InChI=1S/C13H22O6/c1-7-8(2)11-12(19-13(4,15-5)18-11)17-10(7)6-16-9(3)14/h7-8,10-12H,6H2,1-5H3/t7-,8+,10?,11?,12-,13?/m1/s1.
What are the key properties of [(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
[(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate has a molecular weight of 274.31 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is sourced from PubChem (CID 174331511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).