2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid

C12H16O8 — CID 70406194

IUPAC2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid
SMILESCC(=O)CC(=O)O[C@H]1CO[C@@]2(CC(=O)O)[C@@H]1OC[C@@H]2O
InChIInChI=1S/C12H16O8/c1-6(13)2-10(17)20-7-4-19-12(3-9(15)16)8(14)5-18-11(7)12/h7-8,11,14H,2-5H2,1H3,(H,15,16)/t7-,8-,11+,12+/m0/s1
InChIKeyZNNAOZXCAPBWHH-LDDIKCJXSA-N
MW288.25 g/mol
LogP-1.12
Rot. Bonds5

About 2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid

2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid (PubChem CID 70406194) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid
PubChem CID70406194
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid
SMILESCC(=O)CC(=O)O[C@H]1CO[C@@]2(CC(=O)O)[C@@H]1OC[C@@H]2O
InChIInChI=1S/C12H16O8/c1-6(13)2-10(17)20-7-4-19-12(3-9(15)16)8(14)5-18-11(7)12/h7-8,11,14H,2-5H2,1H3,(H,15,16)/t7-,8-,11+,12+/m0/s1
InChIKeyZNNAOZXCAPBWHH-LDDIKCJXSA-N
XLogP-1.12
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid?
The IUPAC name of 2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid (CID 70406194) is 2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid.
What is the SMILES notation for 2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid?
The canonical SMILES for 2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid is CC(=O)CC(=O)O[C@H]1CO[C@@]2(CC(=O)O)[C@@H]1OC[C@@H]2O.
What is the InChIKey of 2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid?
The InChIKey is ZNNAOZXCAPBWHH-LDDIKCJXSA-N. The full InChI is InChI=1S/C12H16O8/c1-6(13)2-10(17)20-7-4-19-12(3-9(15)16)8(14)5-18-11(7)12/h7-8,11,14H,2-5H2,1H3,(H,15,16)/t7-,8-,11+,12+/m0/s1.
What are the key properties of 2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid?
2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid has a molecular weight of 288.25 g/mol, XLogP of -1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,6S,6aR)-6-hydroxy-3-(3-oxobutanoyloxy)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]acetic acid is sourced from PubChem (CID 70406194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).