(3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid

C14H16N2O6 — CID 91565419

IUPAC(3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
SMILESCC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)O)cn3C[C@H]2O1
InChIInChI=1S/C14H16N2O6/c1-2-7-3-4-16-9(22-7)6-15-5-8(14(20)21)11(17)12(18)10(15)13(16)19/h5,7,9,18H,2-4,6H2,1H3,(H,20,21)/t7-,9+/m0/s1
InChIKeyFIGUOYNCILTQIK-IONNQARKSA-N
MW308.29 g/mol
LogP0.23
Rot. Bonds2

About (3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid

(3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid (PubChem CID 91565419) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is (3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
PubChem CID91565419
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name(3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
SMILESCC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)O)cn3C[C@H]2O1
InChIInChI=1S/C14H16N2O6/c1-2-7-3-4-16-9(22-7)6-15-5-8(14(20)21)11(17)12(18)10(15)13(16)19/h5,7,9,18H,2-4,6H2,1H3,(H,20,21)/t7-,9+/m0/s1
InChIKeyFIGUOYNCILTQIK-IONNQARKSA-N
XLogP0.23
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 130333645
(3S,6S)-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 91208249
(7R)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 122696193
acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene
CID 145021014
4-(cyclohexylmethyl)-11-hydroxy-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 140800549
11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 90974568
9-hydroxy-2-(oxan-2-ylmethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 134385217
11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 90799930
(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596615
(4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid
CID 138618895
(10R)-4-hydroxy-6-methyl-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione
CID 130310648
3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 90869095

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The IUPAC name of (3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid (CID 91565419) is (3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The canonical SMILES for (3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid is CC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)O)cn3C[C@H]2O1.
What is the InChIKey of (3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The InChIKey is FIGUOYNCILTQIK-IONNQARKSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-2-7-3-4-16-9(22-7)6-15-5-8(14(20)21)11(17)12(18)10(15)13(16)19/h5,7,9,18H,2-4,6H2,1H3,(H,20,21)/t7-,9+/m0/s1.
What are the key properties of (3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
(3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid is sourced from PubChem (CID 91565419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).