(3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione

C12H12O6 — CID 88957014

IUPAC(3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione
SMILESO=C1CC2C3CC(C4C(=O)OC(=O)C34)C2C(O)O1
InChIInChI=1S/C12H12O6/c13-6-2-4-3-1-5(7(4)10(14)17-6)9-8(3)11(15)18-12(9)16/h3-5,7-10,14H,1-2H2
InChIKeyNNYZVLSPOLLOMR-UHFFFAOYSA-N
MW252.22 g/mol
LogP-0.55
Rot. Bonds

About (3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione

(3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione (PubChem CID 88957014) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is (3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione.

Molecular Properties

Compound Name(3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione
PubChem CID88957014
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name(3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione
SMILESO=C1CC2C3CC(C4C(=O)OC(=O)C34)C2C(O)O1
InChIInChI=1S/C12H12O6/c13-6-2-4-3-1-5(7(4)10(14)17-6)9-8(3)11(15)18-12(9)16/h3-5,7-10,14H,1-2H2
InChIKeyNNYZVLSPOLLOMR-UHFFFAOYSA-N
XLogP-0.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione?
The IUPAC name of (3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione (CID 88957014) is (3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione.
What is the SMILES notation for (3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione?
The canonical SMILES for (3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione is O=C1CC2C3CC(C4C(=O)OC(=O)C34)C2C(O)O1.
What is the InChIKey of (3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione?
The InChIKey is NNYZVLSPOLLOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c13-6-2-4-3-1-5(7(4)10(14)17-6)9-8(3)11(15)18-12(9)16/h3-5,7-10,14H,1-2H2.
What are the key properties of (3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione?
(3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione has a molecular weight of 252.22 g/mol, XLogP of -0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-5,10,12-trione is sourced from PubChem (CID 88957014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).