(3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate

C25H40O4S — CID 155594506

IUPAC(3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate
SMILESCCCCC(CCC)OC(=O)C(COC(=O)CCCCC(S)CC)c1ccccc1
InChIInChI=1S/C25H40O4S/c1-4-7-16-21(13-5-2)29-25(27)23(20-14-9-8-10-15-20)19-28-24(26)18-12-11-17-22(30)6-3/h8-10,14-15,21-23,30H,4-7,11-13,16-19H2,1-3H3
InChIKeyPVBWBGBOPAYFSB-UHFFFAOYSA-N
MW436.66 g/mol
LogP6.48
Rot. Bonds16

About (3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate

(3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate (PubChem CID 155594506) has the molecular formula C25H40O4S and a molecular weight of 436.66 g/mol. Its IUPAC name is (3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate.

Molecular Properties

Compound Name(3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate
PubChem CID155594506
Molecular FormulaC25H40O4S
Molecular Weight436.66 g/mol
Exact Mass436.26
IUPAC Name(3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate
SMILESCCCCC(CCC)OC(=O)C(COC(=O)CCCCC(S)CC)c1ccccc1
InChIInChI=1S/C25H40O4S/c1-4-7-16-21(13-5-2)29-25(27)23(20-14-9-8-10-15-20)19-28-24(26)18-12-11-17-22(30)6-3/h8-10,14-15,21-23,30H,4-7,11-13,16-19H2,1-3H3
InChIKeyPVBWBGBOPAYFSB-UHFFFAOYSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate
CID 155594508
octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride
CID 175184426
2-phenylpentyl pentanoate
CID 101292559
nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
CID 162337971
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405
2-phenylbutyl pentanoate
CID 101292556
methyl (11S)-11-[(2S)-2-methoxy-2-phenylacetyl]oxy-4-oxotetradecanoate
CID 11154372
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
ethyl 4-(2-phenylpentanoylamino)butanoate
CID 78785454
5-phenylhexyl hexanoate
CID 101292580
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
2,3-bis(10-sulfanyloctadecanoyloxy)propyl 9,13-bis(sulfanyl)octadecanoate
CID 170224668

Frequently Asked Questions

What is the IUPAC name of (3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate?
The IUPAC name of (3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate (CID 155594506) is (3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate.
What is the SMILES notation for (3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate?
The canonical SMILES for (3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate is CCCCC(CCC)OC(=O)C(COC(=O)CCCCC(S)CC)c1ccccc1.
What is the InChIKey of (3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate?
The InChIKey is PVBWBGBOPAYFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4S/c1-4-7-16-21(13-5-2)29-25(27)23(20-14-9-8-10-15-20)19-28-24(26)18-12-11-17-22(30)6-3/h8-10,14-15,21-23,30H,4-7,11-13,16-19H2,1-3H3.
What are the key properties of (3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate?
(3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate has a molecular weight of 436.66 g/mol, XLogP of 6.48, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate is sourced from PubChem (CID 155594506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).