[(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate

C43H54O17 — CID 171433011

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](c2c(OC(=O)CCC)cc3oc4cc(O)c(O)cc4c(=O)c3c2OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C43H54O17/c1-7-13-30(46)53-22-29-39(57-32(48)15-9-3)42(59-34(50)17-11-5)43(60-35(51)18-12-6)41(56-29)37-28(55-31(47)14-8-2)21-27-36(40(37)58-33(49)16-10-4)38(52)23-19-24(44)25(45)20-26(23)54-27/h19-21,29,39,41-45H,7-18,22H2,1-6H3/t29-,39-,41+,42+,43+/m1/s1
InChIKeyBIWRXVUTDHWTKV-SNTNISEBSA-N
MW842.89 g/mol
LogP6.69
Rot. Bonds20

About [(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate

[(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate (PubChem CID 171433011) has the molecular formula C43H54O17 and a molecular weight of 842.89 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate
PubChem CID171433011
Molecular FormulaC43H54O17
Molecular Weight842.89 g/mol
Exact Mass842.34
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](c2c(OC(=O)CCC)cc3oc4cc(O)c(O)cc4c(=O)c3c2OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C43H54O17/c1-7-13-30(46)53-22-29-39(57-32(48)15-9-3)42(59-34(50)17-11-5)43(60-35(51)18-12-6)41(56-29)37-28(55-31(47)14-8-2)21-27-36(40(37)58-33(49)16-10-4)38(52)23-19-24(44)25(45)20-26(23)54-27/h19-21,29,39,41-45H,7-18,22H2,1-6H3/t29-,39-,41+,42+,43+/m1/s1
InChIKeyBIWRXVUTDHWTKV-SNTNISEBSA-N
XLogP6.69
TPSA237.70 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.89
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate
CID 171433012
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate
CID 75204419
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 146662813
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate
CID 162872938
[(2R,3S,4R,6S)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl butanoate
CID 86272045
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate
CID 101262907
[(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 151310518
(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
CID 146628735
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate
CID 11432851

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate (CID 171433011) is [(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@@H](c2c(OC(=O)CCC)cc3oc4cc(O)c(O)cc4c(=O)c3c2OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate?
The InChIKey is BIWRXVUTDHWTKV-SNTNISEBSA-N. The full InChI is InChI=1S/C43H54O17/c1-7-13-30(46)53-22-29-39(57-32(48)15-9-3)42(59-34(50)17-11-5)43(60-35(51)18-12-6)41(56-29)37-28(55-31(47)14-8-2)21-27-36(40(37)58-33(49)16-10-4)38(52)23-19-24(44)25(45)20-26(23)54-27/h19-21,29,39,41-45H,7-18,22H2,1-6H3/t29-,39-,41+,42+,43+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate?
[(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate has a molecular weight of 842.89 g/mol, XLogP of 6.69, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate is sourced from PubChem (CID 171433011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).