(1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione

C13H14O3 — CID 13484349

IUPAC(1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione
SMILESO=C1OC(=O)[C@@H]2CC3=C(C[C@H]12)[C@@H]1CC[C@H]3C1
InChIInChI=1S/C13H14O3/c14-12-10-4-8-6-1-2-7(3-6)9(8)5-11(10)13(15)16-12/h6-7,10-11H,1-5H2/t6-,7+,10+,11-
InChIKeySSOILFVSNPVOJF-FIPCFZRWSA-N
MW218.25 g/mol
LogP1.82
Rot. Bonds

About (1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione

(1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione (PubChem CID 13484349) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione.

Molecular Properties

Compound Name(1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione
PubChem CID13484349
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione
SMILESO=C1OC(=O)[C@@H]2CC3=C(C[C@H]12)[C@@H]1CC[C@H]3C1
InChIInChI=1S/C13H14O3/c14-12-10-4-8-6-1-2-7(3-6)9(8)5-11(10)13(15)16-12/h6-7,10-11H,1-5H2/t6-,7+,10+,11-
InChIKeySSOILFVSNPVOJF-FIPCFZRWSA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione?
The IUPAC name of (1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione (CID 13484349) is (1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione.
What is the SMILES notation for (1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione?
The canonical SMILES for (1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione is O=C1OC(=O)[C@@H]2CC3=C(C[C@H]12)[C@@H]1CC[C@H]3C1.
What is the InChIKey of (1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione?
The InChIKey is SSOILFVSNPVOJF-FIPCFZRWSA-N. The full InChI is InChI=1S/C13H14O3/c14-12-10-4-8-6-1-2-7(3-6)9(8)5-11(10)13(15)16-12/h6-7,10-11H,1-5H2/t6-,7+,10+,11-.
What are the key properties of (1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione?
(1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione has a molecular weight of 218.25 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S,11R)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione is sourced from PubChem (CID 13484349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).