4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one

C21H26O12 — CID 162856531

IUPAC4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one
SMILESCc1cccc2oc(=O)cc(O[C@H]3O[C@@H](CO[C@H]4OC[C@@](O)(CO)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c12
InChIInChI=1S/C21H26O12/c1-9-3-2-4-10-14(9)11(5-13(23)31-10)32-19-17(26)16(25)15(24)12(33-19)6-29-20-18(27)21(28,7-22)8-30-20/h2-5,12,15-20,22,24-28H,6-8H2,1H3/t12-,15-,16+,17-,18+,19-,20-,21-/m0/s1
InChIKeyUQDQFRQJERKTJN-WPRKPFGHSA-N
MW470.43 g/mol
LogP-2.25
Rot. Bonds6

About 4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one

4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one (PubChem CID 162856531) has the molecular formula C21H26O12 and a molecular weight of 470.43 g/mol. Its IUPAC name is 4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one.

Molecular Properties

Compound Name4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one
PubChem CID162856531
Molecular FormulaC21H26O12
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC Name4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one
SMILESCc1cccc2oc(=O)cc(O[C@H]3O[C@@H](CO[C@H]4OC[C@@](O)(CO)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c12
InChIInChI=1S/C21H26O12/c1-9-3-2-4-10-14(9)11(5-13(23)31-10)32-19-17(26)16(25)15(24)12(33-19)6-29-20-18(27)21(28,7-22)8-30-20/h2-5,12,15-20,22,24-28H,6-8H2,1H3/t12-,15-,16+,17-,18+,19-,20-,21-/m0/s1
InChIKeyUQDQFRQJERKTJN-WPRKPFGHSA-N
XLogP-2.25
TPSA188.51 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.43
LogP ≤ 5-2.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one?
The IUPAC name of 4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one (CID 162856531) is 4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one.
What is the SMILES notation for 4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one?
The canonical SMILES for 4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one is Cc1cccc2oc(=O)cc(O[C@H]3O[C@@H](CO[C@H]4OC[C@@](O)(CO)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c12.
What is the InChIKey of 4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one?
The InChIKey is UQDQFRQJERKTJN-WPRKPFGHSA-N. The full InChI is InChI=1S/C21H26O12/c1-9-3-2-4-10-14(9)11(5-13(23)31-10)32-19-17(26)16(25)15(24)12(33-19)6-29-20-18(27)21(28,7-22)8-30-20/h2-5,12,15-20,22,24-28H,6-8H2,1H3/t12-,15-,16+,17-,18+,19-,20-,21-/m0/s1.
What are the key properties of 4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one?
4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one has a molecular weight of 470.43 g/mol, XLogP of -2.25, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methylchromen-2-one is sourced from PubChem (CID 162856531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).