[(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate

C18H12O8 — CID 163028342

IUPAC[(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate
SMILESCC(=O)O[C@@H]1Oc2ccccc2-c2c1oc1cc(O)c(O)c(O)c1c2=O
InChIInChI=1S/C18H12O8/c1-7(19)24-18-17-12(8-4-2-3-5-10(8)26-18)15(22)13-11(25-17)6-9(20)14(21)16(13)23/h2-6,18,20-21,23H,1H3/t18-/m1/s1
InChIKeyIFAQBCFCOHMCTL-GOSISDBHSA-N
MW356.29 g/mol
LogP2.53
Rot. Bonds1

About [(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate

[(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate (PubChem CID 163028342) has the molecular formula C18H12O8 and a molecular weight of 356.29 g/mol. Its IUPAC name is [(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate.

Molecular Properties

Compound Name[(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate
PubChem CID163028342
Molecular FormulaC18H12O8
Molecular Weight356.29 g/mol
Exact Mass356.05
IUPAC Name[(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate
SMILESCC(=O)O[C@@H]1Oc2ccccc2-c2c1oc1cc(O)c(O)c(O)c1c2=O
InChIInChI=1S/C18H12O8/c1-7(19)24-18-17-12(8-4-2-3-5-10(8)26-18)15(22)13-11(25-17)6-9(20)14(21)16(13)23/h2-6,18,20-21,23H,1H3/t18-/m1/s1
InChIKeyIFAQBCFCOHMCTL-GOSISDBHSA-N
XLogP2.53
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,6,9,11-tetrahydroxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one
CID 11537197
[6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate
CID 23314202
[(6R)-4,9-dihydroxy-10-methyl-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] pentanoate
CID 162876902
3,6,7-trihydroxy-2,5-diphenylchromen-4-one
CID 143758219
[5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate
CID 23314247
[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 53390825
[(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate
CID 53391086
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl] acetate
CID 129391816
(6R,21R)-10-hydroxy-16,17,21-trimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one
CID 162933474
[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 53390824
formaldehyde;bis(5,6,7-trihydroxy-2-phenylchromen-4-one)
CID 175123321
sodium;hydride;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174885991

Frequently Asked Questions

What is the IUPAC name of [(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate?
The IUPAC name of [(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate (CID 163028342) is [(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate.
What is the SMILES notation for [(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate?
The canonical SMILES for [(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate is CC(=O)O[C@@H]1Oc2ccccc2-c2c1oc1cc(O)c(O)c(O)c1c2=O.
What is the InChIKey of [(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate?
The InChIKey is IFAQBCFCOHMCTL-GOSISDBHSA-N. The full InChI is InChI=1S/C18H12O8/c1-7(19)24-18-17-12(8-4-2-3-5-10(8)26-18)15(22)13-11(25-17)6-9(20)14(21)16(13)23/h2-6,18,20-21,23H,1H3/t18-/m1/s1.
What are the key properties of [(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate?
[(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate has a molecular weight of 356.29 g/mol, XLogP of 2.53, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate is sourced from PubChem (CID 163028342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).