(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone

C12H10O6 — CID 59360185

IUPAC(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
SMILESO=C1OC(=O)C2C1C1CCC2[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C12H10O6/c13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16/h3-8H,1-2H2/t3?,4?,5-,6?,7+,8?
InChIKeySUMLPYDNRMNBMB-QLZUKMPYSA-N
MW250.21 g/mol
LogP-0.34
Rot. Bonds

About (8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone

(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone (PubChem CID 59360185) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is (8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone.

Molecular Properties

Compound Name(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
PubChem CID59360185
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
SMILESO=C1OC(=O)C2C1C1CCC2[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C12H10O6/c13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16/h3-8H,1-2H2/t3?,4?,5-,6?,7+,8?
InChIKeySUMLPYDNRMNBMB-QLZUKMPYSA-N
XLogP-0.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
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 (8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone?
The IUPAC name of (8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone (CID 59360185) is (8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone.
What is the SMILES notation for (8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone?
The canonical SMILES for (8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone is O=C1OC(=O)C2C1C1CCC2[C@@H]2C(=O)OC(=O)[C@H]12.
What is the InChIKey of (8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone?
The InChIKey is SUMLPYDNRMNBMB-QLZUKMPYSA-N. The full InChI is InChI=1S/C12H10O6/c13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16/h3-8H,1-2H2/t3?,4?,5-,6?,7+,8?.
What are the key properties of (8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone?
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone has a molecular weight of 250.21 g/mol, XLogP of -0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone is sourced from PubChem (CID 59360185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).