methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate

C23H30O15 — CID 15334883

IUPACmethyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]2[C@H](OC(C)=O)O[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)O1
InChIInChI=1S/C23H30O15/c1-9-17(33-11(3)25)19(35-13(5)27)20(23(31-9)36-14(6)28)38-22-18(34-12(4)26)15(32-10(2)24)8-16(37-22)21(29)30-7/h8-9,15,17-20,22-23H,1-7H3/t9-,15-,17-,18+,19+,20+,22+,23-/m0/s1
InChIKeyHDOPPEJVKGTALN-BEVMXIHBSA-N
MW546.48 g/mol
LogP-0.18
Rot. Bonds8

About methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 15334883) has the molecular formula C23H30O15 and a molecular weight of 546.48 g/mol. Its IUPAC name is methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID15334883
Molecular FormulaC23H30O15
Molecular Weight546.48 g/mol
Exact Mass546.16
IUPAC Namemethyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]2[C@H](OC(C)=O)O[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)O1
InChIInChI=1S/C23H30O15/c1-9-17(33-11(3)25)19(35-13(5)27)20(23(31-9)36-14(6)28)38-22-18(34-12(4)26)15(32-10(2)24)8-16(37-22)21(29)30-7/h8-9,15,17-20,22-23H,1-7H3/t9-,15-,17-,18+,19+,20+,22+,23-/m0/s1
InChIKeyHDOPPEJVKGTALN-BEVMXIHBSA-N
XLogP-0.18
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 56652453
[(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate
CID 45050652
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11157859
[(2R,3R,4S,5R,6R)-4,6-diacetyloxy-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl acetate
CID 102464617

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 15334883) is methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]2[C@H](OC(C)=O)O[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)O1.
What is the InChIKey of methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is HDOPPEJVKGTALN-BEVMXIHBSA-N. The full InChI is InChI=1S/C23H30O15/c1-9-17(33-11(3)25)19(35-13(5)27)20(23(31-9)36-14(6)28)38-22-18(34-12(4)26)15(32-10(2)24)8-16(37-22)21(29)30-7/h8-9,15,17-20,22-23H,1-7H3/t9-,15-,17-,18+,19+,20+,22+,23-/m0/s1.
What are the key properties of methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 546.48 g/mol, XLogP of -0.18, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-3,4-diacetyloxy-2-[(2S,3R,4R,5S,6S)-2,4,5-triacetyloxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 15334883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).