(1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one

C15H18O4 — CID 14633040

IUPAC(1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one
SMILESC=C1C(=O)O[C@H]2C[C@H](C)[C@@]3(/C=C/C(C)=O)O[C@H]3C[C@H]12
InChIInChI=1S/C15H18O4/c1-8-6-12-11(10(3)14(17)18-12)7-13-15(8,19-13)5-4-9(2)16/h4-5,8,11-13H,3,6-7H2,1-2H3/b5-4+/t8-,11+,12-,13-,15+/m0/s1
InChIKeyNGAVJIMZMAIVPV-SOFYJNGRSA-N
MW262.31 g/mol
LogP1.80
Rot. Bonds2

About (1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one

(1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one (PubChem CID 14633040) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one.

Molecular Properties

Compound Name(1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one
PubChem CID14633040
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one
SMILESC=C1C(=O)O[C@H]2C[C@H](C)[C@@]3(/C=C/C(C)=O)O[C@H]3C[C@H]12
InChIInChI=1S/C15H18O4/c1-8-6-12-11(10(3)14(17)18-12)7-13-15(8,19-13)5-4-9(2)16/h4-5,8,11-13H,3,6-7H2,1-2H3/b5-4+/t8-,11+,12-,13-,15+/m0/s1
InChIKeyNGAVJIMZMAIVPV-SOFYJNGRSA-N
XLogP1.80
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one?
The IUPAC name of (1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one (CID 14633040) is (1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one.
What is the SMILES notation for (1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one?
The canonical SMILES for (1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one is C=C1C(=O)O[C@H]2C[C@H](C)[C@@]3(/C=C/C(C)=O)O[C@H]3C[C@H]12.
What is the InChIKey of (1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one?
The InChIKey is NGAVJIMZMAIVPV-SOFYJNGRSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-6-12-11(10(3)14(17)18-12)7-13-15(8,19-13)5-4-9(2)16/h4-5,8,11-13H,3,6-7H2,1-2H3/b5-4+/t8-,11+,12-,13-,15+/m0/s1.
What are the key properties of (1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one?
(1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one has a molecular weight of 262.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,6S,8S)-6-methyl-11-methylidene-5-[(E)-3-oxobut-1-enyl]-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one is sourced from PubChem (CID 14633040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).