(2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C14H12O6 — CID 97295744

IUPAC(2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCC1=CC2(C)[C@@H]3C(=O)OC(=O)[C@H]3C1[C@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C14H12O6/c1-4-3-14(2)8-6(10(15)19-12(8)17)5(4)7-9(14)13(18)20-11(7)16/h3,5-9H,1-2H3/t5?,6-,7+,8-,9+,14?
InChIKeyVPEBWHJXHKKKRE-ZKQYOGFQSA-N
MW276.24 g/mol
LogP0.21
Rot. Bonds

About (2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

(2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 97295744) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is (2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name(2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID97295744
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name(2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCC1=CC2(C)[C@@H]3C(=O)OC(=O)[C@H]3C1[C@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C14H12O6/c1-4-3-14(2)8-6(10(15)19-12(8)17)5(4)7-9(14)13(18)20-11(7)16/h3,5-9H,1-2H3/t5?,6-,7+,8-,9+,14?
InChIKeyVPEBWHJXHKKKRE-ZKQYOGFQSA-N
XLogP0.21
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of (2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 97295744) is (2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.
What is the SMILES notation for (2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for (2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is CC1=CC2(C)[C@@H]3C(=O)OC(=O)[C@H]3C1[C@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is VPEBWHJXHKKKRE-ZKQYOGFQSA-N. The full InChI is InChI=1S/C14H12O6/c1-4-3-14(2)8-6(10(15)19-12(8)17)5(4)7-9(14)13(18)20-11(7)16/h3,5-9H,1-2H3/t5?,6-,7+,8-,9+,14?.
What are the key properties of (2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
(2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 276.24 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 97295744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).