[(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate

C14H20O8 — CID 59550402

IUPAC[(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C(C)C)C(OC(C)=O)[C@H]2OC(=O)O[C@@H]12
InChIInChI=1S/C14H20O8/c1-6(2)10-12(19-8(4)16)13-11(21-14(17)22-13)9(20-10)5-18-7(3)15/h6,9-13H,5H2,1-4H3/t9?,10-,11-,12?,13-/m0/s1
InChIKeyMQYVVCMMJCFXID-IJTJVXSJSA-N
MW316.31 g/mol
LogP0.81
Rot. Bonds4

About [(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate

[(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (PubChem CID 59550402) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is [(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
PubChem CID59550402
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name[(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C(C)C)C(OC(C)=O)[C@H]2OC(=O)O[C@@H]12
InChIInChI=1S/C14H20O8/c1-6(2)10-12(19-8(4)16)13-11(21-14(17)22-13)9(20-10)5-18-7(3)15/h6,9-13H,5H2,1-4H3/t9?,10-,11-,12?,13-/m0/s1
InChIKeyMQYVVCMMJCFXID-IJTJVXSJSA-N
XLogP0.81
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate with MolForge

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Related Compounds

[3,4,5-Triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 58743771
[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate
CID 11732809
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate
CID 11761308
(3aS,4R,6S,9R,9aS)-4-(acetyloxy)-9-[(acetyloxy)methyl]-2,2-dimethylperhydro cycloocta[d][1,3]dioxol-6-yl acetate
CID 12966562
[(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate
CID 101261914
(6R,9S)-4,4,11,11-tetramethyl-8-(2-methylpropyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134833026
2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate
CID 134835974
[(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate
CID 134967116
[2,2-Dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate
CID 135037768
[(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate
CID 138975718
(3aS*,4R*,8S*,9S*,9aS*)-8,9-diacetoxy-2,2-dimethylcyclooctano[d][1,3]dioxan-4-ylmethyl acetate
CID 139060293
Acetic acid, 2-(7-hydroxy-2,2,7-trimethyltetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)ethyl ester
CID 538702

Frequently Asked Questions

What is the IUPAC name of [(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The IUPAC name of [(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (CID 59550402) is [(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate.
What is the SMILES notation for [(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The canonical SMILES for [(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate is CC(=O)OCC1O[C@@H](C(C)C)C(OC(C)=O)[C@H]2OC(=O)O[C@@H]12.
What is the InChIKey of [(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The InChIKey is MQYVVCMMJCFXID-IJTJVXSJSA-N. The full InChI is InChI=1S/C14H20O8/c1-6(2)10-12(19-8(4)16)13-11(21-14(17)22-13)9(20-10)5-18-7(3)15/h6,9-13H,5H2,1-4H3/t9?,10-,11-,12?,13-/m0/s1.
What are the key properties of [(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
[(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate has a molecular weight of 316.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate is sourced from PubChem (CID 59550402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).