8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione

C14H15NO8 — CID 162816317

IUPAC8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione
SMILESCC1OC(Oc2cccc3c(=O)[nH]c(=O)oc23)C(O)C(O)C1O
InChIInChI=1S/C14H15NO8/c1-5-8(16)9(17)10(18)13(21-5)22-7-4-2-3-6-11(7)23-14(20)15-12(6)19/h2-5,8-10,13,16-18H,1H3,(H,15,19,20)
InChIKeyQUNQJKAHCZXEPZ-UHFFFAOYSA-N
MW325.27 g/mol
LogP-1.31
Rot. Bonds2

About 8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione

8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione (PubChem CID 162816317) has the molecular formula C14H15NO8 and a molecular weight of 325.27 g/mol. Its IUPAC name is 8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione.

Molecular Properties

Compound Name8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione
PubChem CID162816317
Molecular FormulaC14H15NO8
Molecular Weight325.27 g/mol
Exact Mass325.08
IUPAC Name8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione
SMILESCC1OC(Oc2cccc3c(=O)[nH]c(=O)oc23)C(O)C(O)C1O
InChIInChI=1S/C14H15NO8/c1-5-8(16)9(17)10(18)13(21-5)22-7-4-2-3-6-11(7)23-14(20)15-12(6)19/h2-5,8-10,13,16-18H,1H3,(H,15,19,20)
InChIKeyQUNQJKAHCZXEPZ-UHFFFAOYSA-N
XLogP-1.31
TPSA142.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4R,5R,6S)-2-methyl-6-phenoxyoxane-3,4,5-triol
CID 23260821
6,7,14-trihydroxy-13-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 102005621
3-hydroxy-4,5-dimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
CID 5316767
5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 68734254
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 14375134
8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one
CID 171353380
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 52938939
3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 171666830
2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162848389
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5281620
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162932023
2-(3-hydroxy-2,4,5-trimethylphenoxy)-6-methyloxane-3,4,5-triol
CID 162904942

Frequently Asked Questions

What is the IUPAC name of 8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione?
The IUPAC name of 8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione (CID 162816317) is 8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione.
What is the SMILES notation for 8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione?
The canonical SMILES for 8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione is CC1OC(Oc2cccc3c(=O)[nH]c(=O)oc23)C(O)C(O)C1O.
What is the InChIKey of 8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione?
The InChIKey is QUNQJKAHCZXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO8/c1-5-8(16)9(17)10(18)13(21-5)22-7-4-2-3-6-11(7)23-14(20)15-12(6)19/h2-5,8-10,13,16-18H,1H3,(H,15,19,20).
What are the key properties of 8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione?
8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione has a molecular weight of 325.27 g/mol, XLogP of -1.31, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione is sourced from PubChem (CID 162816317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).