5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid

C18H30O9S3 — CID 161034744

IUPAC5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SCC2OS(=O)O[C@@H]21.O=C(O)CCCC[C@@H]1SC[C@H](O)[C@@H]1O
InChIInChI=1S/C9H14O5S2.C9H16O4S/c10-8(11)4-2-1-3-7-9-6(5-15-7)13-16(12)14-9;10-6-5-14-7(9(6)13)3-1-2-4-8(11)12/h6-7,9H,1-5H2,(H,10,11);6-7,9-10,13H,1-5H2,(H,11,12)/t6?,7-,9-,16?;6-,7-,9-/m00/s1
InChIKeyUACJSSIAZAEFQO-TYHSWERZSA-N
MW486.63 g/mol
LogP1.58
Rot. Bonds10

About 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid

5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid (PubChem CID 161034744) has the molecular formula C18H30O9S3 and a molecular weight of 486.63 g/mol. Its IUPAC name is 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid
PubChem CID161034744
Molecular FormulaC18H30O9S3
Molecular Weight486.63 g/mol
Exact Mass486.11
IUPAC Name5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SCC2OS(=O)O[C@@H]21.O=C(O)CCCC[C@@H]1SC[C@H](O)[C@@H]1O
InChIInChI=1S/C9H14O5S2.C9H16O4S/c10-8(11)4-2-1-3-7-9-6(5-15-7)13-16(12)14-9;10-6-5-14-7(9(6)13)3-1-2-4-8(11)12/h6-7,9H,1-5H2,(H,10,11);6-7,9-10,13H,1-5H2,(H,11,12)/t6?,7-,9-,16?;6-,7-,9-/m00/s1
InChIKeyUACJSSIAZAEFQO-TYHSWERZSA-N
XLogP1.58
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid with MolForge

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid
CID 78321503
5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid
CID 10104842
5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid
CID 26434661
5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid
CID 90446603
5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid
CID 118288095
12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid
CID 54489044
6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid
CID 56985329
5-[(3aR,4R,6aS)-3-[hydroxy-[(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 140584498
5-[(2S)-oxiran-2-yl]pentanoic acid
CID 124512995
5-(1,3,5-trithian-2-yl)pentanoic acid
CID 131698885
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid (CID 161034744) is 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid is O=C(O)CCCC[C@@H]1SCC2OS(=O)O[C@@H]21.O=C(O)CCCC[C@@H]1SC[C@H](O)[C@@H]1O.
What is the InChIKey of 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid?
The InChIKey is UACJSSIAZAEFQO-TYHSWERZSA-N. The full InChI is InChI=1S/C9H14O5S2.C9H16O4S/c10-8(11)4-2-1-3-7-9-6(5-15-7)13-16(12)14-9;10-6-5-14-7(9(6)13)3-1-2-4-8(11)12/h6-7,9H,1-5H2,(H,10,11);6-7,9-10,13H,1-5H2,(H,11,12)/t6?,7-,9-,16?;6-,7-,9-/m00/s1.
What are the key properties of 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid?
5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid has a molecular weight of 486.63 g/mol, XLogP of 1.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid;5-[(2S,3S,4R)-3,4-dihydroxythiolan-2-yl]pentanoic acid is sourced from PubChem (CID 161034744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).