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

C10H14O6S — CID 121337624

IUPAC5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@H]1[C@H]2OC(=O)OC2CS1=O
InChIInChI=1S/C10H14O6S/c11-8(12)4-2-1-3-7-9-6(5-17(7)14)15-10(13)16-9/h6-7,9H,1-5H2,(H,11,12)/t6?,7-,9-,17?/m0/s1
InChIKeyQCJYHKDFQRXJLL-YRPAIHIZSA-N
MW262.28 g/mol
LogP0.67
Rot. Bonds5

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

5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid (PubChem CID 121337624) has the molecular formula C10H14O6S and a molecular weight of 262.28 g/mol. Its IUPAC name is 5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
PubChem CID121337624
Molecular FormulaC10H14O6S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@H]1[C@H]2OC(=O)OC2CS1=O
InChIInChI=1S/C10H14O6S/c11-8(12)4-2-1-3-7-9-6(5-17(7)14)15-10(13)16-9/h6-7,9H,1-5H2,(H,11,12)/t6?,7-,9-,17?/m0/s1
InChIKeyQCJYHKDFQRXJLL-YRPAIHIZSA-N
XLogP0.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 50.67
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

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CID 95048134
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)-oxiran-2-yl]pentanoic acid
CID 124512995
5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid
CID 101114950
11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid
CID 15165647
5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)pentanoic acid
CID 90477996
5-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl)pentanoic acid
CID 157040286
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
disodium;hydride;tetradecanedioic acid
CID 175393935
disodium;henicosanedioic acid;hydride
CID 174862400
sodium;decanedioic acid;hydride
CID 173004506

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid (CID 121337624) is 5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid is O=C(O)CCCC[C@H]1[C@H]2OC(=O)OC2CS1=O.
What is the InChIKey of 5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
The InChIKey is QCJYHKDFQRXJLL-YRPAIHIZSA-N. The full InChI is InChI=1S/C10H14O6S/c11-8(12)4-2-1-3-7-9-6(5-17(7)14)15-10(13)16-9/h6-7,9H,1-5H2,(H,11,12)/t6?,7-,9-,17?/m0/s1.
What are the key properties of 5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid?
5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid has a molecular weight of 262.28 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid is sourced from PubChem (CID 121337624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).