2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid

C12H14O6 — CID 58991068

IUPAC2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CC[C@@H]2O[C@@H]3C[C@@]2(O1)[C@H]1OC1C3=O
InChIInChI=1S/C12H14O6/c13-8(14)3-5-1-2-7-12(18-5)4-6(16-7)9(15)10-11(12)17-10/h5-7,10-11H,1-4H2,(H,13,14)/t5-,6-,7+,10?,11+,12+/m1/s1
InChIKeyWAOUXXDOANIKEC-MFCAEAJASA-N
MW254.24 g/mol
LogP-0.11
Rot. Bonds2

About 2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid

2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid (PubChem CID 58991068) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid
PubChem CID58991068
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CC[C@@H]2O[C@@H]3C[C@@]2(O1)[C@H]1OC1C3=O
InChIInChI=1S/C12H14O6/c13-8(14)3-5-1-2-7-12(18-5)4-6(16-7)9(15)10-11(12)17-10/h5-7,10-11H,1-4H2,(H,13,14)/t5-,6-,7+,10?,11+,12+/m1/s1
InChIKeyWAOUXXDOANIKEC-MFCAEAJASA-N
XLogP-0.11
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid?
The IUPAC name of 2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid (CID 58991068) is 2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid.
What is the SMILES notation for 2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid?
The canonical SMILES for 2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid is O=C(O)C[C@H]1CC[C@@H]2O[C@@H]3C[C@@]2(O1)[C@H]1OC1C3=O.
What is the InChIKey of 2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid?
The InChIKey is WAOUXXDOANIKEC-MFCAEAJASA-N. The full InChI is InChI=1S/C12H14O6/c13-8(14)3-5-1-2-7-12(18-5)4-6(16-7)9(15)10-11(12)17-10/h5-7,10-11H,1-4H2,(H,13,14)/t5-,6-,7+,10?,11+,12+/m1/s1.
What are the key properties of 2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid?
2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid has a molecular weight of 254.24 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,6S,8R,12S)-9-oxo-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-3-yl]acetic acid is sourced from PubChem (CID 58991068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).