methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate

C23H24O12 — CID 131700676

IUPACmethyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](Oc2ccc3oc(=O)cc(C)c3c2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H24O12/c1-10-8-17(27)34-16-7-6-14(9-15(10)16)33-23-21(32-13(4)26)19(31-12(3)25)18(30-11(2)24)20(35-23)22(28)29-5/h6-9,18-21,23H,1-5H3/t18-,19?,20?,21?,23+/m0/s1
InChIKeyHZBVEPRBVYSPPX-PWWCDPQYSA-N
MW492.43 g/mol
LogP1.17
Rot. Bonds6

About methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate

methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate (PubChem CID 131700676) has the molecular formula C23H24O12 and a molecular weight of 492.43 g/mol. Its IUPAC name is methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate
PubChem CID131700676
Molecular FormulaC23H24O12
Molecular Weight492.43 g/mol
Exact Mass492.13
IUPAC Namemethyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](Oc2ccc3oc(=O)cc(C)c3c2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H24O12/c1-10-8-17(27)34-16-7-6-14(9-15(10)16)33-23-21(32-13(4)26)19(31-12(3)25)18(30-11(2)24)20(35-23)22(28)29-5/h6-9,18-21,23H,1-5H3/t18-,19?,20?,21?,23+/m0/s1
InChIKeyHZBVEPRBVYSPPX-PWWCDPQYSA-N
XLogP1.17
TPSA153.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
[(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate
CID 170274597
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate
CID 170274731
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-bromo-4-formylphenoxy)oxane-2-carboxylate
CID 121397933
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxycarbonylphenoxy)oxane-2-carboxylate
CID 163089135
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 169443967
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxychromen-3-yl]phenoxy]oxane-2-carboxylate
CID 171380612
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate
CID 23267950
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate
CID 89283418
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate
CID 171382399
methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate
CID 95710392

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate?
The IUPAC name of methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate (CID 131700676) is methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate?
The canonical SMILES for methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate is COC(=O)C1O[C@@H](Oc2ccc3oc(=O)cc(C)c3c2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate?
The InChIKey is HZBVEPRBVYSPPX-PWWCDPQYSA-N. The full InChI is InChI=1S/C23H24O12/c1-10-8-17(27)34-16-7-6-14(9-15(10)16)33-23-21(32-13(4)26)19(31-12(3)25)18(30-11(2)24)20(35-23)22(28)29-5/h6-9,18-21,23H,1-5H3/t18-,19?,20?,21?,23+/m0/s1.
What are the key properties of methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate?
methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate has a molecular weight of 492.43 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate is sourced from PubChem (CID 131700676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).