[(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

C18H28O10 — CID 134936701

IUPAC[(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
SMILESCC(=O)OC[C@H]1OC2OC(C)(OCC(C)C)O[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H28O10/c1-9(2)7-23-18(6)27-16-15(25-12(5)21)14(24-11(4)20)13(8-22-10(3)19)26-17(16)28-18/h9,13-17H,7-8H2,1-6H3/t13-,14+,15+,16-,17?,18?/m1/s1
InChIKeyXPPRVDMEMLHWRW-OHGRWGDISA-N
MW404.41 g/mol
LogP0.90
Rot. Bonds7

About [(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

[(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 (PubChem CID 134936701) has the molecular formula C18H28O10 and a molecular weight of 404.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134936701
Molecular FormulaC18H28O10
Molecular Weight404.41 g/mol
Exact Mass404.17
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1OC2OC(C)(OCC(C)C)O[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H28O10/c1-9(2)7-23-18(6)27-16-15(25-12(5)21)14(24-11(4)20)13(8-22-10(3)19)26-17(16)28-18/h9,13-17H,7-8H2,1-6H3/t13-,14+,15+,16-,17?,18?/m1/s1
InChIKeyXPPRVDMEMLHWRW-OHGRWGDISA-N
XLogP0.90
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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,3aR,5R,6R,7S,7aR)-2-[[(2R,3R,4R,5R)-5-[[(2S,3aR,5R,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]oxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-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 102180543
[(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
[(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
[(3aR,5R,6R,7S,7aR)-6-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-7-acetyloxy-2-ethoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102514584
[(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 101166749
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(1S,3R,4R,5S,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177456552

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1OC2OC(C)(OCC(C)C)O[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is XPPRVDMEMLHWRW-OHGRWGDISA-N. The full InChI is InChI=1S/C18H28O10/c1-9(2)7-23-18(6)27-16-15(25-12(5)21)14(24-11(4)20)13(8-22-10(3)19)26-17(16)28-18/h9,13-17H,7-8H2,1-6H3/t13-,14+,15+,16-,17?,18?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 404.41 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134936701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).