[(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate

C27H37NO16 — CID 75202786

IUPAC[(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O[C@H]2[C@H](OC(C)=O)[C@@H]3C(CC(=O)N3C)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H37NO16/c1-11(29)36-9-18-22(24(39-14(4)32)21-17(42-18)8-20(35)28(21)7)44-27-26(41-16(6)34)25(40-15(5)33)23(38-13(3)31)19(43-27)10-37-12(2)30/h17-19,21-27H,8-10H2,1-7H3/t17?,18-,19-,21+,22-,23-,24-,25+,26-,27?/m1/s1
InChIKeyUFTXMSFAFZAIOS-LNJVNGKPSA-N
MW631.58 g/mol
LogP-1.05
Rot. Bonds10

About [(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate

[(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate (PubChem CID 75202786) has the molecular formula C27H37NO16 and a molecular weight of 631.58 g/mol. Its IUPAC name is [(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate
PubChem CID75202786
Molecular FormulaC27H37NO16
Molecular Weight631.58 g/mol
Exact Mass631.21
IUPAC Name[(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O[C@H]2[C@H](OC(C)=O)[C@@H]3C(CC(=O)N3C)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H37NO16/c1-11(29)36-9-18-22(24(39-14(4)32)21-17(42-18)8-20(35)28(21)7)44-27-26(41-16(6)34)25(40-15(5)33)23(38-13(3)31)19(43-27)10-37-12(2)30/h17-19,21-27H,8-10H2,1-7H3/t17?,18-,19-,21+,22-,23-,24-,25+,26-,27?/m1/s1
InChIKeyUFTXMSFAFZAIOS-LNJVNGKPSA-N
XLogP-1.05
TPSA205.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.58
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate with MolForge

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Related Compounds

tert-butyl (4R,4aR,7aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
CID 10833046
methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 118546359
[4,5-diacetyloxy-6-[10-[(2R,4S)-4-[[di(propan-2-yl)amino]-propoxymethoxy]-2-propylpyrrolidin-1-yl]-10-oxodecoxy]-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 155326409
[(6S,7aS)-6,7-diacetyloxy-1-methyl-2-oxo-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate
CID 163594806
[(5R,6S,7R,7aS)-7-acetyloxy-1-chloro-2-oxo-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate
CID 164091339
[(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 10085982
[(2R,4aR,6R,7R,7aR)-6-[(1R,2R)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate
CID 10527304
[(1R)-2-(diethylamino)-2-oxo-1-[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]ethyl] acetate
CID 10716750
[(2S,4aR,6R,7R,7aS)-6-[(1S,2S)-1,2-diacetyloxy-3-(diethylamino)-3-oxopropyl]-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate
CID 10813225
[(1S,6S,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 11779375
methyl (2R,4S,5R,6R)-2-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12173089
methyl (3aR,4R,6R,7aS)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3-acetyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 16121465

Frequently Asked Questions

What is the IUPAC name of [(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate?
The IUPAC name of [(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate (CID 75202786) is [(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate.
What is the SMILES notation for [(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate?
The canonical SMILES for [(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate is CC(=O)OC[C@H]1OC(O[C@H]2[C@H](OC(C)=O)[C@@H]3C(CC(=O)N3C)O[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,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate?
The InChIKey is UFTXMSFAFZAIOS-LNJVNGKPSA-N. The full InChI is InChI=1S/C27H37NO16/c1-11(29)36-9-18-22(24(39-14(4)32)21-17(42-18)8-20(35)28(21)7)44-27-26(41-16(6)34)25(40-15(5)33)23(38-13(3)31)19(43-27)10-37-12(2)30/h17-19,21-27H,8-10H2,1-7H3/t17?,18-,19-,21+,22-,23-,24-,25+,26-,27?/m1/s1.
What are the key properties of [(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate?
[(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate has a molecular weight of 631.58 g/mol, XLogP of -1.05, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S,7R,7aS)-7-acetyloxy-1-methyl-2-oxo-6-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]methyl acetate is sourced from PubChem (CID 75202786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).