[(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate

C31H30O13 — CID 170988410

IUPAC[(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)CC(=O)C2=C(O)c3c(ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@H](C)[C@H](O)[C@]4(O)O5)c3O)O[C@]21CO
InChIInChI=1S/C31H30O13/c1-11-8-17(35)23-27(39)21-19(44-31(23,41)28(11)40)7-5-15(25(21)37)14-4-6-18-20(24(14)36)26(38)22-16(34)9-12(2)29(42-13(3)33)30(22,10-32)43-18/h4-7,11-12,28-29,32,36-41H,8-10H2,1-3H3/t11-,12-,28-,29-,30+,31+/m0/s1
InChIKeyXUWXTLPCQDTKSQ-XWNYXIKNSA-N
MW610.57 g/mol
LogP2.02
Rot. Bonds3

About [(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate

[(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate (PubChem CID 170988410) has the molecular formula C31H30O13 and a molecular weight of 610.57 g/mol. Its IUPAC name is [(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
PubChem CID170988410
Molecular FormulaC31H30O13
Molecular Weight610.57 g/mol
Exact Mass610.17
IUPAC Name[(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)CC(=O)C2=C(O)c3c(ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@H](C)[C@H](O)[C@]4(O)O5)c3O)O[C@]21CO
InChIInChI=1S/C31H30O13/c1-11-8-17(35)23-27(39)21-19(44-31(23,41)28(11)40)7-5-15(25(21)37)14-4-6-18-20(24(14)36)26(38)22-16(34)9-12(2)29(42-13(3)33)30(22,10-32)43-18/h4-7,11-12,28-29,32,36-41H,8-10H2,1-3H3/t11-,12-,28-,29-,30+,31+/m0/s1
InChIKeyXUWXTLPCQDTKSQ-XWNYXIKNSA-N
XLogP2.02
TPSA220.51 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 52.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze [(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate?
The IUPAC name of [(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate (CID 170988410) is [(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate.
What is the SMILES notation for [(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate?
The canonical SMILES for [(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate is CC(=O)O[C@H]1[C@@H](C)CC(=O)C2=C(O)c3c(ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@H](C)[C@H](O)[C@]4(O)O5)c3O)O[C@]21CO.
What is the InChIKey of [(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate?
The InChIKey is XUWXTLPCQDTKSQ-XWNYXIKNSA-N. The full InChI is InChI=1S/C31H30O13/c1-11-8-17(35)23-27(39)21-19(44-31(23,41)28(11)40)7-5-15(25(21)37)14-4-6-18-20(24(14)36)26(38)22-16(34)9-12(2)29(42-13(3)33)30(22,10-32)43-18/h4-7,11-12,28-29,32,36-41H,8-10H2,1-3H3/t11-,12-,28-,29-,30+,31+/m0/s1.
What are the key properties of [(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate?
[(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate has a molecular weight of 610.57 g/mol, XLogP of 2.02, 3 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate is sourced from PubChem (CID 170988410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).