(1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione

C14H16O4 — CID 90470383

IUPAC(1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione
SMILESC=C1C(=O)O/C2=C(\C)CCCC3C[C@@H](OC3=O)[C@@H]12
InChIInChI=1S/C14H16O4/c1-7-4-3-5-9-6-10(17-14(9)16)11-8(2)13(15)18-12(7)11/h9-11H,2-6H2,1H3/b12-7+/t9?,10-,11-/m1/s1
InChIKeyHFHIBIJURZAPKH-PSQWLAILSA-N
MW248.28 g/mol
LogP2.11
Rot. Bonds

About (1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione

(1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione (PubChem CID 90470383) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione.

Molecular Properties

Compound Name(1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione
PubChem CID90470383
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione
SMILESC=C1C(=O)O/C2=C(\C)CCCC3C[C@@H](OC3=O)[C@@H]12
InChIInChI=1S/C14H16O4/c1-7-4-3-5-9-6-10(17-14(9)16)11-8(2)13(15)18-12(7)11/h9-11H,2-6H2,1H3/b12-7+/t9?,10-,11-/m1/s1
InChIKeyHFHIBIJURZAPKH-PSQWLAILSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione?
The IUPAC name of (1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione (CID 90470383) is (1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione.
What is the SMILES notation for (1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione?
The canonical SMILES for (1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione is C=C1C(=O)O/C2=C(\C)CCCC3C[C@@H](OC3=O)[C@@H]12.
What is the InChIKey of (1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione?
The InChIKey is HFHIBIJURZAPKH-PSQWLAILSA-N. The full InChI is InChI=1S/C14H16O4/c1-7-4-3-5-9-6-10(17-14(9)16)11-8(2)13(15)18-12(7)11/h9-11H,2-6H2,1H3/b12-7+/t9?,10-,11-/m1/s1.
What are the key properties of (1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione?
(1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione has a molecular weight of 248.28 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione is sourced from PubChem (CID 90470383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).