(1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one

C14H18O4 — CID 102260144

IUPAC(1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one
SMILESCO[C@@]12OCC[C@@H]3COCC4C[C@H](C=C[C@@]431)C2=O
InChIInChI=1S/C14H18O4/c1-16-14-12(15)9-2-4-13(14)10(3-5-18-14)7-17-8-11(13)6-9/h2,4,9-11H,3,5-8H2,1H3/t9-,10+,11?,13-,14-/m0/s1
InChIKeyOEBXCJFGQVKLJV-YAXLDAKKSA-N
MW250.29 g/mol
LogP1.16
Rot. Bonds1

About (1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one

(1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one (PubChem CID 102260144) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one.

Molecular Properties

Compound Name(1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one
PubChem CID102260144
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one
SMILESCO[C@@]12OCC[C@@H]3COCC4C[C@H](C=C[C@@]431)C2=O
InChIInChI=1S/C14H18O4/c1-16-14-12(15)9-2-4-13(14)10(3-5-18-14)7-17-8-11(13)6-9/h2,4,9-11H,3,5-8H2,1H3/t9-,10+,11?,13-,14-/m0/s1
InChIKeyOEBXCJFGQVKLJV-YAXLDAKKSA-N
XLogP1.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one with MolForge

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Related Compounds

(1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione
CID 134957032
(7R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one
CID 134965353
(1S,3R,7S,8R)-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10910748
(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11020091
(1S,3R,7S,8R)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11095502
(1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one
CID 57341545
(1S,3R,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one
CID 57341713
3-Methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 100982223
(1R,3S,7R,8S)-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 177428770
(1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 177450570
(1R,3S,7R,8S)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 177591871

Frequently Asked Questions

What is the IUPAC name of (1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one?
The IUPAC name of (1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one (CID 102260144) is (1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one.
What is the SMILES notation for (1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one?
The canonical SMILES for (1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one is CO[C@@]12OCC[C@@H]3COCC4C[C@H](C=C[C@@]431)C2=O.
What is the InChIKey of (1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one?
The InChIKey is OEBXCJFGQVKLJV-YAXLDAKKSA-N. The full InChI is InChI=1S/C14H18O4/c1-16-14-12(15)9-2-4-13(14)10(3-5-18-14)7-17-8-11(13)6-9/h2,4,9-11H,3,5-8H2,1H3/t9-,10+,11?,13-,14-/m0/s1.
What are the key properties of (1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one?
(1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one has a molecular weight of 250.29 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one is sourced from PubChem (CID 102260144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).