3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

C19H25BNO8- — CID 161166997

IUPAC3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
SMILESCCC(=O)C[C@H](C)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1
InChIInChI=1S/C19H25BNO8/c1-3-13(22)8-11(2)18(23)21-9-14(10-21)28-15-5-4-12-6-7-20(26,27)29-17(12)16(15)19(24)25/h4-5,11,14,26-27H,3,6-10H2,1-2H3,(H,24,25)/q-1/t11-/m0/s1
InChIKeyUQRCYYROVQYJLM-NSHDSACASA-N
MW406.22 g/mol
LogP0.84
Rot. Bonds7

About 3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (PubChem CID 161166997) has the molecular formula C19H25BNO8- and a molecular weight of 406.22 g/mol. Its IUPAC name is 3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.

Molecular Properties

Compound Name3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
PubChem CID161166997
Molecular FormulaC19H25BNO8-
Molecular Weight406.22 g/mol
Exact Mass406.17
IUPAC Name3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
SMILESCCC(=O)C[C@H](C)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1
InChIInChI=1S/C19H25BNO8/c1-3-13(22)8-11(2)18(23)21-9-14(10-21)28-15-5-4-12-6-7-20(26,27)29-17(12)16(15)19(24)25/h4-5,11,14,26-27H,3,6-10H2,1-2H3,(H,24,25)/q-1/t11-/m0/s1
InChIKeyUQRCYYROVQYJLM-NSHDSACASA-N
XLogP0.84
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The IUPAC name of 3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid (CID 161166997) is 3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid.
What is the SMILES notation for 3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The canonical SMILES for 3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is CCC(=O)C[C@H](C)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.
What is the InChIKey of 3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
The InChIKey is UQRCYYROVQYJLM-NSHDSACASA-N. The full InChI is InChI=1S/C19H25BNO8/c1-3-13(22)8-11(2)18(23)21-9-14(10-21)28-15-5-4-12-6-7-20(26,27)29-17(12)16(15)19(24)25/h4-5,11,14,26-27H,3,6-10H2,1-2H3,(H,24,25)/q-1/t11-/m0/s1.
What are the key properties of 3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid?
3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid has a molecular weight of 406.22 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-9-[1-[(2S)-2-methyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid is sourced from PubChem (CID 161166997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).