1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

C16H24BNO7 — CID 71503694

IUPAC1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESCC[C@@H]1OC(=O)C[C@@](O)(C/C=C/[B-]23OC(=O)C[N+]2(C)CC(=O)O3)[C@H]1C
InChIInChI=1S/C16H24BNO7/c1-4-12-11(2)16(22,8-13(19)23-12)6-5-7-17-18(3,9-14(20)24-17)10-15(21)25-17/h5,7,11-12,22H,4,6,8-10H2,1-3H3/b7-5+/t11-,12-,16-,17?,18?/m0/s1
InChIKeyUVAOIODSHDXCCA-AFOHCFHOSA-N
MW353.18 g/mol
LogP0.06
Rot. Bonds4

About 1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (PubChem CID 71503694) has the molecular formula C16H24BNO7 and a molecular weight of 353.18 g/mol. Its IUPAC name is 1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.

Molecular Properties

Compound Name1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
PubChem CID71503694
Molecular FormulaC16H24BNO7
Molecular Weight353.18 g/mol
Exact Mass353.16
IUPAC Name1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESCC[C@@H]1OC(=O)C[C@@](O)(C/C=C/[B-]23OC(=O)C[N+]2(C)CC(=O)O3)[C@H]1C
InChIInChI=1S/C16H24BNO7/c1-4-12-11(2)16(22,8-13(19)23-12)6-5-7-17-18(3,9-14(20)24-17)10-15(21)25-17/h5,7,11-12,22H,4,6,8-10H2,1-3H3/b7-5+/t11-,12-,16-,17?,18?/m0/s1
InChIKeyUVAOIODSHDXCCA-AFOHCFHOSA-N
XLogP0.06
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione with MolForge

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Related Compounds

5-methyl-1-[(1E,3Z)-penta-1,3-dienyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 159866882
5-ethyl-3-hydroxy-3,4-dimethyloxolan-2-one
CID 20781355
1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 158429979
1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 158429980
1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 130067298
(5S,6S)-6-ethyl-5-methyloxane-2,4-dione
CID 71503715
(3S,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-one
CID 118423800
CID 159220966
CID 159220966
CID 161085985
CID 161085985
(3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile
CID 90207211
(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
CID 101211008
(4R,5R)-4-methyl-5-(3-methylbut-2-enyl)oxolan-2-one
CID 13367846

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The IUPAC name of 1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (CID 71503694) is 1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.
What is the SMILES notation for 1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The canonical SMILES for 1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is CC[C@@H]1OC(=O)C[C@@](O)(C/C=C/[B-]23OC(=O)C[N+]2(C)CC(=O)O3)[C@H]1C.
What is the InChIKey of 1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The InChIKey is UVAOIODSHDXCCA-AFOHCFHOSA-N. The full InChI is InChI=1S/C16H24BNO7/c1-4-12-11(2)16(22,8-13(19)23-12)6-5-7-17-18(3,9-14(20)24-17)10-15(21)25-17/h5,7,11-12,22H,4,6,8-10H2,1-3H3/b7-5+/t11-,12-,16-,17?,18?/m0/s1.
What are the key properties of 1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione has a molecular weight of 353.18 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is sourced from PubChem (CID 71503694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).