[(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate

C26H32O15 — CID 171126052

IUPAC[(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3CO[C@@H](O)[C@H](OC(C)=O)[C@H]3OC(C)=O)OC[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C26H32O15/c1-12(27)36-18-11-35-26(40-19-10-34-25(32)22(39-15(4)30)20(19)37-13(2)28)23(21(18)38-14(3)29)41-24(31)16-6-8-17(33-5)9-7-16/h6-9,18-23,25-26,32H,10-11H2,1-5H3/t18-,19+,20+,21+,22-,23-,25-,26+/m1/s1
InChIKeyRSMSKJATDAJAOW-XVATYBMFSA-N
MW584.53 g/mol
LogP0.04
Rot. Bonds9

About [(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate

[(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 171126052) has the molecular formula C26H32O15 and a molecular weight of 584.53 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate
PubChem CID171126052
Molecular FormulaC26H32O15
Molecular Weight584.53 g/mol
Exact Mass584.17
IUPAC Name[(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3CO[C@@H](O)[C@H](OC(C)=O)[C@H]3OC(C)=O)OC[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C26H32O15/c1-12(27)36-18-11-35-26(40-19-10-34-25(32)22(39-15(4)30)20(19)37-13(2)28)23(21(18)38-14(3)29)41-24(31)16-6-8-17(33-5)9-7-16/h6-9,18-23,25-26,32H,10-11H2,1-5H3/t18-,19+,20+,21+,22-,23-,25-,26+/m1/s1
InChIKeyRSMSKJATDAJAOW-XVATYBMFSA-N
XLogP0.04
TPSA188.65 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate with MolForge

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Related Compounds

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate
CID 10509650
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
CID 162939264
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate
CID 169100342
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate
CID 44582320
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 101384613
[(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate
CID 102522735
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate?
The IUPAC name of [(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate (CID 171126052) is [(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate?
The canonical SMILES for [(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3CO[C@@H](O)[C@H](OC(C)=O)[C@H]3OC(C)=O)OC[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate?
The InChIKey is RSMSKJATDAJAOW-XVATYBMFSA-N. The full InChI is InChI=1S/C26H32O15/c1-12(27)36-18-11-35-26(40-19-10-34-25(32)22(39-15(4)30)20(19)37-13(2)28)23(21(18)38-14(3)29)41-24(31)16-6-8-17(33-5)9-7-16/h6-9,18-23,25-26,32H,10-11H2,1-5H3/t18-,19+,20+,21+,22-,23-,25-,26+/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate?
[(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 584.53 g/mol, XLogP of 0.04, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 171126052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).