methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

C32H30O14 — CID 132553485

IUPACmethyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
SMILESCOC(=O)[C@@]12Oc3c(-c4ccc(O)c5c4O[C@]4(C(=O)OC)C(=C(OC)CC[C@H]4O)C5=O)ccc(O)c3C(=O)C1=C(OC)CC[C@H]2O
InChIInChI=1S/C32H30O14/c1-41-17-9-11-19(35)31(29(39)43-3)23(17)25(37)21-15(33)7-5-13(27(21)45-31)14-6-8-16(34)22-26(38)24-18(42-2)10-12-20(36)32(24,30(40)44-4)46-28(14)22/h5-8,19-20,33-36H,9-12H2,1-4H3/t19-,20-,31+,32+/m1/s1
InChIKeyFUSYRAXMHSHCBT-NLYGGHDJSA-N
MW638.58 g/mol
LogP1.85
Rot. Bonds5

About methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate (PubChem CID 132553485) has the molecular formula C32H30O14 and a molecular weight of 638.58 g/mol. Its IUPAC name is methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
PubChem CID132553485
Molecular FormulaC32H30O14
Molecular Weight638.58 g/mol
Exact Mass638.16
IUPAC Namemethyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
SMILESCOC(=O)[C@@]12Oc3c(-c4ccc(O)c5c4O[C@]4(C(=O)OC)C(=C(OC)CC[C@H]4O)C5=O)ccc(O)c3C(=O)C1=C(OC)CC[C@H]2O
InChIInChI=1S/C32H30O14/c1-41-17-9-11-19(35)31(29(39)43-3)23(17)25(37)21-15(33)7-5-13(27(21)45-31)14-6-8-16(34)22-26(38)24-18(42-2)10-12-20(36)32(24,30(40)44-4)46-28(14)22/h5-8,19-20,33-36H,9-12H2,1-4H3/t19-,20-,31+,32+/m1/s1
InChIKeyFUSYRAXMHSHCBT-NLYGGHDJSA-N
XLogP1.85
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.58
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate 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

methyl (3R,4S,4aS)-5-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162871828
methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate
CID 11981299
(113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate
CID 10011726
methyl (4S,4aR)-4-acetyloxy-7-[(5S,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162844344
methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 5321207
methyl (3S,4S,4aS)-7-[(5S,6R,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 101306820
[5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
CID 163110033
[4-acetyloxy-5-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
CID 85098628
methyl 4,8,9-trihydroxy-3-methyl-1-oxo-7-(1,5,8,9-tetrahydroxy-10a-methoxycarbonyl-6-methyl-5,6,7,9-tetrahydroxanthen-2-yl)-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 75223386
dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate
CID 2752718
[2-(4-hydroxy-3-methoxybenzoyl)oxycyclohexyl] 4-hydroxy-3-methoxybenzoate
CID 67411034
methyl (3S,4R,4aR)-7-[(5S,6S,8S,8aR,10aS)-1,5,8,8a-tetrahydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162860143

Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate?
The IUPAC name of methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate (CID 132553485) is methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate.
What is the SMILES notation for methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate?
The canonical SMILES for methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate is COC(=O)[C@@]12Oc3c(-c4ccc(O)c5c4O[C@]4(C(=O)OC)C(=C(OC)CC[C@H]4O)C5=O)ccc(O)c3C(=O)C1=C(OC)CC[C@H]2O.
What is the InChIKey of methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate?
The InChIKey is FUSYRAXMHSHCBT-NLYGGHDJSA-N. The full InChI is InChI=1S/C32H30O14/c1-41-17-9-11-19(35)31(29(39)43-3)23(17)25(37)21-15(33)7-5-13(27(21)45-31)14-6-8-16(34)22-26(38)24-18(42-2)10-12-20(36)32(24,30(40)44-4)46-28(14)22/h5-8,19-20,33-36H,9-12H2,1-4H3/t19-,20-,31+,32+/m1/s1.
What are the key properties of methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate?
methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate has a molecular weight of 638.58 g/mol, XLogP of 1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate is sourced from PubChem (CID 132553485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).