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

C9H14O5S2 — CID 78321503

IUPAC5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2OS(=O)O[C@@H]21
InChIInChI=1S/C9H14O5S2/c10-8(11)4-2-1-3-7-9-6(5-15-7)13-16(12)14-9/h6-7,9H,1-5H2,(H,10,11)/t6-,7-,9-,16?/m0/s1
InChIKeyZYAQFLVDXFIRTO-OBHSILEVSA-N
MW266.34 g/mol
LogP1.11
Rot. Bonds5

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

5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid (PubChem CID 78321503) has the molecular formula C9H14O5S2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid
PubChem CID78321503
Molecular FormulaC9H14O5S2
Molecular Weight266.34 g/mol
Exact Mass266.03
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SC[C@@H]2OS(=O)O[C@@H]21
InChIInChI=1S/C9H14O5S2/c10-8(11)4-2-1-3-7-9-6(5-15-7)13-16(12)14-9/h6-7,9H,1-5H2,(H,10,11)/t6-,7-,9-,16?/m0/s1
InChIKeyZYAQFLVDXFIRTO-OBHSILEVSA-N
XLogP1.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid
CID 10104842
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
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
5-[(2S,3S,4R)-3-amino-4-formamidothiolan-2-yl]pentanoic acid
CID 88940226
5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid
CID 101114950
8-(1,4-dithian-2-yl)octanoic acid
CID 90809233
lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide
CID 159599770

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid (CID 78321503) is 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid is O=C(O)CCCC[C@@H]1SC[C@@H]2OS(=O)O[C@@H]21.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid?
The InChIKey is ZYAQFLVDXFIRTO-OBHSILEVSA-N. The full InChI is InChI=1S/C9H14O5S2/c10-8(11)4-2-1-3-7-9-6(5-15-7)13-16(12)14-9/h6-7,9H,1-5H2,(H,10,11)/t6-,7-,9-,16?/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid?
5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid is sourced from PubChem (CID 78321503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).