methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate

C25H40N2O6S2 — CID 88710377

IUPACmethyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate
SMILESCCCCCC(CCN1C(=O)N[C@@H]2C[C@H](SCCCC(=O)OC)C[C@]21C1CCC(=S)O1)OC(C)=O
InChIInChI=1S/C25H40N2O6S2/c1-4-5-6-8-18(32-17(2)28)12-13-27-24(30)26-20-15-19(35-14-7-9-22(29)31-3)16-25(20,27)21-10-11-23(34)33-21/h18-21H,4-16H2,1-3H3,(H,26,30)/t18?,19-,20+,21?,25+/m0/s1
InChIKeyDIHPZMDXYSWEKW-VNPLVBQWSA-N
MW528.74 g/mol
LogP4.38
Rot. Bonds14

About methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate

methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate (PubChem CID 88710377) has the molecular formula C25H40N2O6S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate
PubChem CID88710377
Molecular FormulaC25H40N2O6S2
Molecular Weight528.74 g/mol
Exact Mass528.23
IUPAC Namemethyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate
SMILESCCCCCC(CCN1C(=O)N[C@@H]2C[C@H](SCCCC(=O)OC)C[C@]21C1CCC(=S)O1)OC(C)=O
InChIInChI=1S/C25H40N2O6S2/c1-4-5-6-8-18(32-17(2)28)12-13-27-24(30)26-20-15-19(35-14-7-9-22(29)31-3)16-25(20,27)21-10-11-23(34)33-21/h18-21H,4-16H2,1-3H3,(H,26,30)/t18?,19-,20+,21?,25+/m0/s1
InChIKeyDIHPZMDXYSWEKW-VNPLVBQWSA-N
XLogP4.38
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.74
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate with MolForge

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Related Compounds

methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
1-(2,5-dioxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-3-yl)octan-3-yl acetate
CID 15565554
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
methyl 14-acetyloxyhexadecanoate
CID 71410392
methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate
CID 10916280
methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 10316917
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate
CID 88833645
methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404
methyl (6S)-6-acetyloxy-8-ethoxyoctanoate
CID 141157943
3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875712
methyl (13R)-13-methoxynonadecanoate
CID 163048020

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate?
The IUPAC name of methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate (CID 88710377) is methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate?
The canonical SMILES for methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate is CCCCCC(CCN1C(=O)N[C@@H]2C[C@H](SCCCC(=O)OC)C[C@]21C1CCC(=S)O1)OC(C)=O.
What is the InChIKey of methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate?
The InChIKey is DIHPZMDXYSWEKW-VNPLVBQWSA-N. The full InChI is InChI=1S/C25H40N2O6S2/c1-4-5-6-8-18(32-17(2)28)12-13-27-24(30)26-20-15-19(35-14-7-9-22(29)31-3)16-25(20,27)21-10-11-23(34)33-21/h18-21H,4-16H2,1-3H3,(H,26,30)/t18?,19-,20+,21?,25+/m0/s1.
What are the key properties of methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate?
methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate has a molecular weight of 528.74 g/mol, XLogP of 4.38, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aR,5S,6aR)-3-(3-acetyloxyoctyl)-2-oxo-3a-(5-sulfanylideneoxolan-2-yl)-4,5,6,6a-tetrahydro-1H-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoate is sourced from PubChem (CID 88710377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).