3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate

C17H20BNO8-2 — CID 156683566

IUPAC3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
SMILESO=C([O-])c1c(OC2CN(C(=O)[C@@H]3CCCO3)C2)ccc2c1O[B-](O)(O)CC2
InChIInChI=1S/C17H21BNO8/c20-16(13-2-1-7-25-13)19-8-11(9-19)26-12-4-3-10-5-6-18(23,24)27-15(10)14(12)17(21)22/h3-4,11,13,23-24H,1-2,5-9H2,(H,21,22)/q-1/p-1/t13-/m0/s1
InChIKeyFMXOROROYHHTOG-ZDUSSCGKSA-M
MW377.16 g/mol
LogP-1.32
Rot. Bonds4

About 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate

3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate (PubChem CID 156683566) has the molecular formula C17H20BNO8-2 and a molecular weight of 377.16 g/mol. Its IUPAC name is 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate.

Molecular Properties

Compound Name3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
PubChem CID156683566
Molecular FormulaC17H20BNO8-2
Molecular Weight377.16 g/mol
Exact Mass377.13
IUPAC Name3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
SMILESO=C([O-])c1c(OC2CN(C(=O)[C@@H]3CCCO3)C2)ccc2c1O[B-](O)(O)CC2
InChIInChI=1S/C17H21BNO8/c20-16(13-2-1-7-25-13)19-8-11(9-19)26-12-4-3-10-5-6-18(23,24)27-15(10)14(12)17(21)22/h3-4,11,13,23-24H,1-2,5-9H2,(H,21,22)/q-1/p-1/t13-/m0/s1
InChIKeyFMXOROROYHHTOG-ZDUSSCGKSA-M
XLogP-1.32
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.16
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?
The IUPAC name of 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate (CID 156683566) is 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate.
What is the SMILES notation for 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?
The canonical SMILES for 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate is O=C([O-])c1c(OC2CN(C(=O)[C@@H]3CCCO3)C2)ccc2c1O[B-](O)(O)CC2.
What is the InChIKey of 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?
The InChIKey is FMXOROROYHHTOG-ZDUSSCGKSA-M. The full InChI is InChI=1S/C17H21BNO8/c20-16(13-2-1-7-25-13)19-8-11(9-19)26-12-4-3-10-5-6-18(23,24)27-15(10)14(12)17(21)22/h3-4,11,13,23-24H,1-2,5-9H2,(H,21,22)/q-1/p-1/t13-/m0/s1.
What are the key properties of 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?
3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate has a molecular weight of 377.16 g/mol, XLogP of -1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-9-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate is sourced from PubChem (CID 156683566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).