[(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate

C27H36O17 — CID 139475986

IUPAC[(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@H]3OC(=O)C(C)C3O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H36O17/c1-10-19-22(43-26(10)34)23(38-14(5)31)21(17(41-19)8-35-11(2)28)44-27-25(40-16(7)33)24(39-15(6)32)20(37-13(4)30)18(42-27)9-36-12(3)29/h10,17-25,27H,8-9H2,1-7H3/t10?,17-,18-,19?,20+,21-,22+,23+,24+,25-,27+/m1/s1
InChIKeyRVIHVFIMKSJTQJ-BIKLIFHRSA-N
MW632.57 g/mol
LogP-0.72
Rot. Bonds10

About [(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate

[(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate (PubChem CID 139475986) has the molecular formula C27H36O17 and a molecular weight of 632.57 g/mol. Its IUPAC name is [(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate
PubChem CID139475986
Molecular FormulaC27H36O17
Molecular Weight632.57 g/mol
Exact Mass632.20
IUPAC Name[(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@H]3OC(=O)C(C)C3O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H36O17/c1-10-19-22(43-26(10)34)23(38-14(5)31)21(17(41-19)8-35-11(2)28)44-27-25(40-16(7)33)24(39-15(6)32)20(37-13(4)30)18(42-27)9-36-12(3)29/h10,17-25,27H,8-9H2,1-7H3/t10?,17-,18-,19?,20+,21-,22+,23+,24+,25-,27+/m1/s1
InChIKeyRVIHVFIMKSJTQJ-BIKLIFHRSA-N
XLogP-0.72
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.57
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate?
The IUPAC name of [(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate (CID 139475986) is [(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate.
What is the SMILES notation for [(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate?
The canonical SMILES for [(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@H]3OC(=O)C(C)C3O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate?
The InChIKey is RVIHVFIMKSJTQJ-BIKLIFHRSA-N. The full InChI is InChI=1S/C27H36O17/c1-10-19-22(43-26(10)34)23(38-14(5)31)21(17(41-19)8-35-11(2)28)44-27-25(40-16(7)33)24(39-15(6)32)20(37-13(4)30)18(42-27)9-36-12(3)29/h10,17-25,27H,8-9H2,1-7H3/t10?,17-,18-,19?,20+,21-,22+,23+,24+,25-,27+/m1/s1.
What are the key properties of [(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate?
[(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate has a molecular weight of 632.57 g/mol, XLogP of -0.72, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate is sourced from PubChem (CID 139475986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).