[(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate

C12H17NO5 — CID 146673482

IUPAC[(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate
SMILESCCCCCC(=O)OC1C=CC([N+](=O)[O-])=C[C@@H]1O
InChIInChI=1S/C12H17NO5/c1-2-3-4-5-12(15)18-11-7-6-9(13(16)17)8-10(11)14/h6-8,10-11,14H,2-5H2,1H3/t10-,11?/m0/s1
InChIKeyCGXPUCJVKKVNTL-VUWPPUDQSA-N
MW255.27 g/mol
LogP1.57
Rot. Bonds6

About [(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate

[(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate (PubChem CID 146673482) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is [(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate.

Molecular Properties

Compound Name[(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate
PubChem CID146673482
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name[(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate
SMILESCCCCCC(=O)OC1C=CC([N+](=O)[O-])=C[C@@H]1O
InChIInChI=1S/C12H17NO5/c1-2-3-4-5-12(15)18-11-7-6-9(13(16)17)8-10(11)14/h6-8,10-11,14H,2-5H2,1H3/t10-,11?/m0/s1
InChIKeyCGXPUCJVKKVNTL-VUWPPUDQSA-N
XLogP1.57
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate
CID 140554501
methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate
CID 10895705
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate
CID 18606767
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
sodium;hydride;nitro octadecanoate
CID 174824151
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
cyclopropyl decanoate
CID 154321154
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate?
The IUPAC name of [(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate (CID 146673482) is [(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate.
What is the SMILES notation for [(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate?
The canonical SMILES for [(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate is CCCCCC(=O)OC1C=CC([N+](=O)[O-])=C[C@@H]1O.
What is the InChIKey of [(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate?
The InChIKey is CGXPUCJVKKVNTL-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H17NO5/c1-2-3-4-5-12(15)18-11-7-6-9(13(16)17)8-10(11)14/h6-8,10-11,14H,2-5H2,1H3/t10-,11?/m0/s1.
What are the key properties of [(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate?
[(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate has a molecular weight of 255.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate is sourced from PubChem (CID 146673482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).