2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate

C27H50O5S — CID 176622285

IUPAC2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate
SMILESCCCCCC(CC(C)=O)OC(=O)CC(CCCCSC1O[C@H](CC)[C@@H](C)[C@H](C)[C@H]1C)OC
InChIInChI=1S/C27H50O5S/c1-8-10-11-15-24(17-19(3)28)31-26(29)18-23(30-7)14-12-13-16-33-27-22(6)20(4)21(5)25(9-2)32-27/h20-25,27H,8-18H2,1-7H3/t20-,21-,22+,23?,24?,25+,27?/m0/s1
InChIKeyBNXRKYIKKGUINM-QDHKTHBBSA-N
MW486.76 g/mol
LogP6.81
Rot. Bonds17

About 2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate

2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate (PubChem CID 176622285) has the molecular formula C27H50O5S and a molecular weight of 486.76 g/mol. Its IUPAC name is 2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate.

Molecular Properties

Compound Name2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate
PubChem CID176622285
Molecular FormulaC27H50O5S
Molecular Weight486.76 g/mol
Exact Mass486.34
IUPAC Name2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate
SMILESCCCCCC(CC(C)=O)OC(=O)CC(CCCCSC1O[C@H](CC)[C@@H](C)[C@H](C)[C@H]1C)OC
InChIInChI=1S/C27H50O5S/c1-8-10-11-15-24(17-19(3)28)31-26(29)18-23(30-7)14-12-13-16-33-27-22(6)20(4)21(5)25(9-2)32-27/h20-25,27H,8-18H2,1-7H3/t20-,21-,22+,23?,24?,25+,27?/m0/s1
InChIKeyBNXRKYIKKGUINM-QDHKTHBBSA-N
XLogP6.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.76
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate with MolForge

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Launch Full Analysis

Related Compounds

2-Heptanthiol O O Ethyl-4-methylpentanoat
CID 162370838
3-Propionyl-5-(tetrahydrothiopyran-3-yl)-tetrahydropyran-2,4-dione
CID 15729829
Ethyl 15-acetylthio-9-oxo-prostanoate
CID 18594874
Diethyl 4,5-diheptylthiolane-2,2-dicarboxylate
CID 18988212
Ethyl 7-[2-(2-acetyloxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate
CID 21565859
Ethyl 2-ethoxycarbonyl9-oxa-12-thiatetradecanoate
CID 23372470
1-Tert-butyl 7-ethyl 2-[(methylthio)acetyl]heptanedioate
CID 57481339
[2,3,5,6-Tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate
CID 59169658
methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate
CID 68172122
6-[2-(3-Ethylsulfanylpropylsulfanyl)-1-(6-oxooxan-2-yl)ethyl]oxan-2-one
CID 69871993
methyl (2S,4R,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2-ethylsulfanyl-4,5-dimethyloxane-2-carboxylate
CID 71250424
[1-(2-Ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate
CID 138517601

Frequently Asked Questions

What is the IUPAC name of 2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate?
The IUPAC name of 2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate (CID 176622285) is 2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate.
What is the SMILES notation for 2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate?
The canonical SMILES for 2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate is CCCCCC(CC(C)=O)OC(=O)CC(CCCCSC1O[C@H](CC)[C@@H](C)[C@H](C)[C@H]1C)OC.
What is the InChIKey of 2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate?
The InChIKey is BNXRKYIKKGUINM-QDHKTHBBSA-N. The full InChI is InChI=1S/C27H50O5S/c1-8-10-11-15-24(17-19(3)28)31-26(29)18-23(30-7)14-12-13-16-33-27-22(6)20(4)21(5)25(9-2)32-27/h20-25,27H,8-18H2,1-7H3/t20-,21-,22+,23?,24?,25+,27?/m0/s1.
What are the key properties of 2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate?
2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate has a molecular weight of 486.76 g/mol, XLogP of 6.81, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxononan-4-yl 7-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanyl-3-methoxyheptanoate is sourced from PubChem (CID 176622285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).