methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C34H40O18 — CID 15385315

IUPACmethyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@](C)(OC(C)=O)[C@@H](OC(=O)c3ccccc3)C[C@]12O
InChIInChI=1S/C34H40O18/c1-16(35)44-15-23-25(46-17(2)36)26(47-18(3)37)27(48-19(4)38)31(49-23)51-32-28-33(6,52-20(5)39)24(50-29(40)21-11-9-8-10-12-21)13-34(28,42)22(14-45-32)30(41)43-7/h8-12,14,23-28,31-32,42H,13,15H2,1-7H3/t23-,24+,25-,26+,27-,28-,31+,32+,33+,34+/m1/s1
InChIKeyLQIKOWZHBMWNCH-CZAJLWKASA-N
MW736.68 g/mol
LogP0.80
Rot. Bonds11

About methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 15385315) has the molecular formula C34H40O18 and a molecular weight of 736.68 g/mol. Its IUPAC name is methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID15385315
Molecular FormulaC34H40O18
Molecular Weight736.68 g/mol
Exact Mass736.22
IUPAC Namemethyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@](C)(OC(C)=O)[C@@H](OC(=O)c3ccccc3)C[C@]12O
InChIInChI=1S/C34H40O18/c1-16(35)44-15-23-25(46-17(2)36)26(47-18(3)37)27(48-19(4)38)31(49-23)51-32-28-33(6,52-20(5)39)24(50-29(40)21-11-9-8-10-12-21)13-34(28,42)22(14-45-32)30(41)43-7/h8-12,14,23-28,31-32,42H,13,15H2,1-7H3/t23-,24+,25-,26+,27-,28-,31+,32+,33+,34+/m1/s1
InChIKeyLQIKOWZHBMWNCH-CZAJLWKASA-N
XLogP0.80
TPSA232.02 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.68
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-(3-phenylprop-2-enoyloxy)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 163001754
methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 163189769
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 146156757
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-2-methyloxan-3-yl] benzoate
CID 15173442
[(2R,3R,4S,5S)-4-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-methoxyoxolan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 57380903
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 44557509
[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 11114994

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 15385315) is methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@](C)(OC(C)=O)[C@@H](OC(=O)c3ccccc3)C[C@]12O.
What is the InChIKey of methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is LQIKOWZHBMWNCH-CZAJLWKASA-N. The full InChI is InChI=1S/C34H40O18/c1-16(35)44-15-23-25(46-17(2)36)26(47-18(3)37)27(48-19(4)38)31(49-23)51-32-28-33(6,52-20(5)39)24(50-29(40)21-11-9-8-10-12-21)13-34(28,42)22(14-45-32)30(41)43-7/h8-12,14,23-28,31-32,42H,13,15H2,1-7H3/t23-,24+,25-,26+,27-,28-,31+,32+,33+,34+/m1/s1.
What are the key properties of methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 736.68 g/mol, XLogP of 0.80, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,6S,7R,7aS)-7-acetyloxy-6-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 15385315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).