(1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one

C14H16O4 — CID 57341545

IUPAC(1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one
SMILESCOC12OCC[C@H]3COCC4=C[C@H](C=C[C@@]431)C2=O
InChIInChI=1S/C14H16O4/c1-16-14-12(15)9-2-4-13(14)10(3-5-18-14)7-17-8-11(13)6-9/h2,4,6,9-10H,3,5,7-8H2,1H3/t9-,10-,13-,14?/m0/s1
InChIKeyYOUXHOWRLPOPLD-VAOLOKNGSA-N
MW248.28 g/mol
LogP1.08
Rot. Bonds1

About (1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one

(1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one (PubChem CID 57341545) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one.

Molecular Properties

Compound Name(1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one
PubChem CID57341545
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one
SMILESCOC12OCC[C@H]3COCC4=C[C@H](C=C[C@@]431)C2=O
InChIInChI=1S/C14H16O4/c1-16-14-12(15)9-2-4-13(14)10(3-5-18-14)7-17-8-11(13)6-9/h2,4,6,9-10H,3,5,7-8H2,1H3/t9-,10-,13-,14?/m0/s1
InChIKeyYOUXHOWRLPOPLD-VAOLOKNGSA-N
XLogP1.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one?
The IUPAC name of (1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one (CID 57341545) is (1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one.
What is the SMILES notation for (1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one?
The canonical SMILES for (1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one is COC12OCC[C@H]3COCC4=C[C@H](C=C[C@@]431)C2=O.
What is the InChIKey of (1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one?
The InChIKey is YOUXHOWRLPOPLD-VAOLOKNGSA-N. The full InChI is InChI=1S/C14H16O4/c1-16-14-12(15)9-2-4-13(14)10(3-5-18-14)7-17-8-11(13)6-9/h2,4,6,9-10H,3,5,7-8H2,1H3/t9-,10-,13-,14?/m0/s1.
What are the key properties of (1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one?
(1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one has a molecular weight of 248.28 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,12S)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadeca-11(15),13-dien-2-one is sourced from PubChem (CID 57341545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).