methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

C22H36O5S2 — CID 69338434

IUPACmethyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCCCC1(C(O)CC=C[C@@H]2C(SCCCSCC(=O)OC)C(=O)C[C@H]2O)CCC1
InChIInChI=1S/C22H36O5S2/c1-3-9-22(10-5-11-22)19(25)8-4-7-16-17(23)14-18(24)21(16)29-13-6-12-28-15-20(26)27-2/h4,7,16-17,19,21,23,25H,3,5-6,8-15H2,1-2H3/t16-,17+,19?,21?/m0/s1
InChIKeyJTYQLKRXGPRSDC-JPPFFPKXSA-N
MW444.66 g/mol
LogP3.61
Rot. Bonds13

About methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 69338434) has the molecular formula C22H36O5S2 and a molecular weight of 444.66 g/mol. Its IUPAC name is methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
PubChem CID69338434
Molecular FormulaC22H36O5S2
Molecular Weight444.66 g/mol
Exact Mass444.20
IUPAC Namemethyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCCCC1(C(O)CC=C[C@@H]2C(SCCCSCC(=O)OC)C(=O)C[C@H]2O)CCC1
InChIInChI=1S/C22H36O5S2/c1-3-9-22(10-5-11-22)19(25)8-4-7-16-17(23)14-18(24)21(16)29-13-6-12-28-15-20(26)27-2/h4,7,16-17,19,21,23,25H,3,5-6,8-15H2,1-2H3/t16-,17+,19?,21?/m0/s1
InChIKeyJTYQLKRXGPRSDC-JPPFFPKXSA-N
XLogP3.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 69338434) is methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is CCCC1(C(O)CC=C[C@@H]2C(SCCCSCC(=O)OC)C(=O)C[C@H]2O)CCC1.
What is the InChIKey of methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The InChIKey is JTYQLKRXGPRSDC-JPPFFPKXSA-N. The full InChI is InChI=1S/C22H36O5S2/c1-3-9-22(10-5-11-22)19(25)8-4-7-16-17(23)14-18(24)21(16)29-13-6-12-28-15-20(26)27-2/h4,7,16-17,19,21,23,25H,3,5-6,8-15H2,1-2H3/t16-,17+,19?,21?/m0/s1.
What are the key properties of methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 444.66 g/mol, XLogP of 3.61, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 69338434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).