propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate

C10H17NO6 — CID 141450113

IUPACpropan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate
SMILESCC(C)OC(=O)C[C@H](O)C[C@H](O)C=C[N+](=O)[O-]
InChIInChI=1S/C10H17NO6/c1-7(2)17-10(14)6-9(13)5-8(12)3-4-11(15)16/h3-4,7-9,12-13H,5-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyHQIVXKLWOKCURO-RKDXNWHRSA-N
MW247.25 g/mol
LogP0.23
Rot. Bonds7

About propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate

propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate (PubChem CID 141450113) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate.

Molecular Properties

Compound Namepropan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate
PubChem CID141450113
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Namepropan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate
SMILESCC(C)OC(=O)C[C@H](O)C[C@H](O)C=C[N+](=O)[O-]
InChIInChI=1S/C10H17NO6/c1-7(2)17-10(14)6-9(13)5-8(12)3-4-11(15)16/h3-4,7-9,12-13H,5-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyHQIVXKLWOKCURO-RKDXNWHRSA-N
XLogP0.23
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate
CID 174792591
(3S,5R)-1-nitrohept-1-ene-3,5-diol
CID 141417973
propan-2-yl 3-hydroxy-4-iodobutanoate
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propan-2-yl (3S)-4-bromo-3-hydroxybutanoate
CID 141383142
dipropan-2-yl 4-hydroxyheptanedioate
CID 14639378
[(E)-4-methyl-1-nitropent-1-en-3-yl] acetate
CID 10352429
3-methylbutan-2-yl 3-hydroxy-5-methylhexanoate
CID 137457836
propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 50900775
(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
CID 175001165
propan-2-yl 3-cyclopropyl-3-hydroxypropanoate
CID 171366843
propan-2-yl 3-chloro-4-oxobutanoate
CID 133060589
6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate
CID 85068569

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate?
The IUPAC name of propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate (CID 141450113) is propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate.
What is the SMILES notation for propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate?
The canonical SMILES for propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate is CC(C)OC(=O)C[C@H](O)C[C@H](O)C=C[N+](=O)[O-].
What is the InChIKey of propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate?
The InChIKey is HQIVXKLWOKCURO-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H17NO6/c1-7(2)17-10(14)6-9(13)5-8(12)3-4-11(15)16/h3-4,7-9,12-13H,5-6H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate?
propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate has a molecular weight of 247.25 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate is sourced from PubChem (CID 141450113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).