(1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione

C15H18O4 — CID 24795837

IUPAC(1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
SMILESCO[C@]12C=C[C@@H]3C[C@H]1C(=O)O[C@]2(CC=C(C)C)C3=O
InChIInChI=1S/C15H18O4/c1-9(2)4-6-15-12(16)10-5-7-14(15,18-3)11(8-10)13(17)19-15/h4-5,7,10-11H,6,8H2,1-3H3/t10-,11+,14-,15-/m1/s1
InChIKeyGXVRBMICYWWZQE-BAESOJJISA-N
MW262.30 g/mol
LogP1.80
Rot. Bonds3

About (1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione

(1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione (PubChem CID 24795837) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione.

Molecular Properties

Compound Name(1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
PubChem CID24795837
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
SMILESCO[C@]12C=C[C@@H]3C[C@H]1C(=O)O[C@]2(CC=C(C)C)C3=O
InChIInChI=1S/C15H18O4/c1-9(2)4-6-15-12(16)10-5-7-14(15,18-3)11(8-10)13(17)19-15/h4-5,7,10-11H,6,8H2,1-3H3/t10-,11+,14-,15-/m1/s1
InChIKeyGXVRBMICYWWZQE-BAESOJJISA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.80
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,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione?
The IUPAC name of (1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione (CID 24795837) is (1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione.
What is the SMILES notation for (1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione?
The canonical SMILES for (1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione is CO[C@]12C=C[C@@H]3C[C@H]1C(=O)O[C@]2(CC=C(C)C)C3=O.
What is the InChIKey of (1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione?
The InChIKey is GXVRBMICYWWZQE-BAESOJJISA-N. The full InChI is InChI=1S/C15H18O4/c1-9(2)4-6-15-12(16)10-5-7-14(15,18-3)11(8-10)13(17)19-15/h4-5,7,10-11H,6,8H2,1-3H3/t10-,11+,14-,15-/m1/s1.
What are the key properties of (1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione?
(1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione has a molecular weight of 262.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R,7R)-7-methoxy-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione is sourced from PubChem (CID 24795837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).