(1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one

C12H14O4 — CID 164674822

IUPAC(1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one
SMILESCO[C@@H]1[C@H]2C(=O)O[C@H]3C=C[C@H]4O[C@@H]1C[C@H]4[C@@H]23
InChIInChI=1S/C12H14O4/c1-14-11-8-4-5-6(15-8)2-3-7-9(5)10(11)12(13)16-7/h2-3,5-11H,4H2,1H3/t5-,6-,7+,8-,9-,10+,11+/m1/s1
InChIKeySBRSHIXZWMPIBU-VCUYNBBDSA-N
MW222.24 g/mol
LogP0.52
Rot. Bonds1

About (1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one

(1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one (PubChem CID 164674822) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one.

Molecular Properties

Compound Name(1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one
PubChem CID164674822
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one
SMILESCO[C@@H]1[C@H]2C(=O)O[C@H]3C=C[C@H]4O[C@@H]1C[C@H]4[C@@H]23
InChIInChI=1S/C12H14O4/c1-14-11-8-4-5-6(15-8)2-3-7-9(5)10(11)12(13)16-7/h2-3,5-11H,4H2,1H3/t5-,6-,7+,8-,9-,10+,11+/m1/s1
InChIKeySBRSHIXZWMPIBU-VCUYNBBDSA-N
XLogP0.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one?
The IUPAC name of (1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one (CID 164674822) is (1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one.
What is the SMILES notation for (1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one?
The canonical SMILES for (1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one is CO[C@@H]1[C@H]2C(=O)O[C@H]3C=C[C@H]4O[C@@H]1C[C@H]4[C@@H]23.
What is the InChIKey of (1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one?
The InChIKey is SBRSHIXZWMPIBU-VCUYNBBDSA-N. The full InChI is InChI=1S/C12H14O4/c1-14-11-8-4-5-6(15-8)2-3-7-9(5)10(11)12(13)16-7/h2-3,5-11H,4H2,1H3/t5-,6-,7+,8-,9-,10+,11+/m1/s1.
What are the key properties of (1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one?
(1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one has a molecular weight of 222.24 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one is sourced from PubChem (CID 164674822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).