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

C16H28O5S3 — CID 146018107

IUPAC(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one
SMILESCOCCOCOC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(SC)(SC)SC
InChIInChI=1S/C16H28O5S3/c1-11(2)13-14(16(22-4,23-5)24-6)12(21-15(13)17)9-20-10-19-8-7-18-3/h12,14H,7-10H2,1-6H3/t12-,14-/m1/s1
InChIKeyWKEUSNYBZUWAAK-TZMCWYRMSA-N
MW396.60 g/mol
LogP3.24
Rot. Bonds11

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

(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one (PubChem CID 146018107) has the molecular formula C16H28O5S3 and a molecular weight of 396.60 g/mol. Its IUPAC name is (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one
PubChem CID146018107
Molecular FormulaC16H28O5S3
Molecular Weight396.60 g/mol
Exact Mass396.11
IUPAC Name(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one
SMILESCOCCOCOC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(SC)(SC)SC
InChIInChI=1S/C16H28O5S3/c1-11(2)13-14(16(22-4,23-5)24-6)12(21-15(13)17)9-20-10-19-8-7-18-3/h12,14H,7-10H2,1-6H3/t12-,14-/m1/s1
InChIKeyWKEUSNYBZUWAAK-TZMCWYRMSA-N
XLogP3.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 53.24
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-pentan-3-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one
CID 146018110

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
The IUPAC name of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one (CID 146018107) is (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one.
What is the SMILES notation for (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
The canonical SMILES for (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one is COCCOCOC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(SC)(SC)SC.
What is the InChIKey of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
The InChIKey is WKEUSNYBZUWAAK-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H28O5S3/c1-11(2)13-14(16(22-4,23-5)24-6)12(21-15(13)17)9-20-10-19-8-7-18-3/h12,14H,7-10H2,1-6H3/t12-,14-/m1/s1.
What are the key properties of (4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one?
(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one has a molecular weight of 396.60 g/mol, XLogP of 3.24, 11 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-propan-2-ylidene-4-[tris(methylsulfanyl)methyl]oxolan-2-one is sourced from PubChem (CID 146018107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).