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

C14H20O9 — CID 10860532

IUPAC[(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2O[C@@H](C)O[C@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O9/c1-6(15)18-5-10-11(19-7(2)16)12(20-8(3)17)13-14(23-10)22-9(4)21-13/h9-14H,5H2,1-4H3/t9-,10+,11+,12-,13-,14+/m0/s1
InChIKeyNBWFYJVPTWVPKZ-ZSOGLFGHSA-N
MW332.31 g/mol
LogP-0.10
Rot. Bonds4

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

[(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (PubChem CID 10860532) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
PubChem CID10860532
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name[(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2O[C@@H](C)O[C@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O9/c1-6(15)18-5-10-11(19-7(2)16)12(20-8(3)17)13-14(23-10)22-9(4)21-13/h9-14H,5H2,1-4H3/t9-,10+,11+,12-,13-,14+/m0/s1
InChIKeyNBWFYJVPTWVPKZ-ZSOGLFGHSA-N
XLogP-0.10
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-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

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CID 83064
alpha-D-Glucopyranoside, methyl, tetraacetate
CID 95144
beta-D-Galactose pentaacetate
CID 94752
Saccharose octaacetate
CID 219904
beta-D-Glucopyranose, 1,6-anhydro-, 2,3,4-triacetate
CID 2734142
1,2,3,4-Tetraacetyl-xylopyranose
CID 11267112
D-Ribofuranose, 1,2,3,5-tetraacetate
CID 9797055
alpha-D-Glucopyranoside, methyl 6-deoxy-6-iodo-, triacetate
CID 11133767
alpha-D-Mannose pentaacetate
CID 11741089

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The IUPAC name of [(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (CID 10860532) is [(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.
What is the SMILES notation for [(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The canonical SMILES for [(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]2O[C@@H](C)O[C@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The InChIKey is NBWFYJVPTWVPKZ-ZSOGLFGHSA-N. The full InChI is InChI=1S/C14H20O9/c1-6(15)18-5-10-11(19-7(2)16)12(20-8(3)17)13-14(23-10)22-9(4)21-13/h9-14H,5H2,1-4H3/t9-,10+,11+,12-,13-,14+/m0/s1.
What are the key properties of [(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
[(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate has a molecular weight of 332.31 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is sourced from PubChem (CID 10860532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).