(4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate

C22H33NO5S — CID 89254869

IUPAC(4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate
SMILESCCC1O[C@@H](SCCCCCC(=O)Oc2ccc([N+](=O)[O-])cc2)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H33NO5S/c1-5-20-16(3)15(2)17(4)22(28-20)29-14-8-6-7-9-21(24)27-19-12-10-18(11-13-19)23(25)26/h10-13,15-17,20,22H,5-9,14H2,1-4H3/t15-,16-,17?,20?,22-/m0/s1
InChIKeyDCSCTXZZUQREKX-WPRAHNCISA-N
MW423.58 g/mol
LogP5.84
Rot. Bonds10

About (4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate

(4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate (PubChem CID 89254869) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is (4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate
PubChem CID89254869
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC Name(4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate
SMILESCCC1O[C@@H](SCCCCCC(=O)Oc2ccc([N+](=O)[O-])cc2)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H33NO5S/c1-5-20-16(3)15(2)17(4)22(28-20)29-14-8-6-7-9-21(24)27-19-12-10-18(11-13-19)23(25)26/h10-13,15-17,20,22H,5-9,14H2,1-4H3/t15-,16-,17?,20?,22-/m0/s1
InChIKeyDCSCTXZZUQREKX-WPRAHNCISA-N
XLogP5.84
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate with MolForge

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Related Compounds

(4-nitrophenyl) hexacosanoate
CID 10907416
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109
(4-nitrophenyl) 3-butanoylsulfanylpropanoate
CID 57131365
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate
CID 157292792
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate?
The IUPAC name of (4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate (CID 89254869) is (4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate.
What is the SMILES notation for (4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate?
The canonical SMILES for (4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate is CCC1O[C@@H](SCCCCCC(=O)Oc2ccc([N+](=O)[O-])cc2)C(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of (4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate?
The InChIKey is DCSCTXZZUQREKX-WPRAHNCISA-N. The full InChI is InChI=1S/C22H33NO5S/c1-5-20-16(3)15(2)17(4)22(28-20)29-14-8-6-7-9-21(24)27-19-12-10-18(11-13-19)23(25)26/h10-13,15-17,20,22H,5-9,14H2,1-4H3/t15-,16-,17?,20?,22-/m0/s1.
What are the key properties of (4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate?
(4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate has a molecular weight of 423.58 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate is sourced from PubChem (CID 89254869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).