(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one

C18H32O5S3 — CID 146018110

IUPAC(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one
SMILESCCC(CC)=C1C(=O)O[C@H](COCOCCOC)[C@H]1C(SC)(SC)SC
InChIInChI=1S/C18H32O5S3/c1-7-13(8-2)15-16(18(24-4,25-5)26-6)14(23-17(15)19)11-22-12-21-10-9-20-3/h14,16H,7-12H2,1-6H3/t14-,16-/m1/s1
InChIKeyKTKAVWVGACROAM-GDBMZVCRSA-N
MW424.65 g/mol
LogP4.02
Rot. Bonds13

About (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one

(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one (PubChem CID 146018110) has the molecular formula C18H32O5S3 and a molecular weight of 424.65 g/mol. Its IUPAC name is (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one
PubChem CID146018110
Molecular FormulaC18H32O5S3
Molecular Weight424.65 g/mol
Exact Mass424.14
IUPAC Name(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one
SMILESCCC(CC)=C1C(=O)O[C@H](COCOCCOC)[C@H]1C(SC)(SC)SC
InChIInChI=1S/C18H32O5S3/c1-7-13(8-2)15-16(18(24-4,25-5)26-6)14(23-17(15)19)11-22-12-21-10-9-20-3/h14,16H,7-12H2,1-6H3/t14-,16-/m1/s1
InChIKeyKTKAVWVGACROAM-GDBMZVCRSA-N
XLogP4.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.65
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one
CID 146018103
(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one
CID 146018107

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
The IUPAC name of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one (CID 146018110) is (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one.
What is the SMILES notation for (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
The canonical SMILES for (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one is CCC(CC)=C1C(=O)O[C@H](COCOCCOC)[C@H]1C(SC)(SC)SC.
What is the InChIKey of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
The InChIKey is KTKAVWVGACROAM-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H32O5S3/c1-7-13(8-2)15-16(18(24-4,25-5)26-6)14(23-17(15)19)11-22-12-21-10-9-20-3/h14,16H,7-12H2,1-6H3/t14-,16-/m1/s1.
What are the key properties of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one has a molecular weight of 424.65 g/mol, XLogP of 4.02, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one is sourced from PubChem (CID 146018110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).