(1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one

C20H28O4 — CID 54742927

IUPAC(1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one
SMILESC=C1C(=O)O[C@H]2[C@H]3O[C@@H](C[C@@H]12)[C@@]1(C)CC[C@H](O1)/C(C)=C\CC[C@H]3C
InChIInChI=1S/C20H28O4/c1-11-6-5-7-12(2)17-18-14(13(3)19(21)23-18)10-16(22-17)20(4)9-8-15(11)24-20/h6,12,14-18H,3,5,7-10H2,1-2,4H3/b11-6-/t12-,14+,15+,16+,17+,18-,20-/m1/s1
InChIKeyHRHWPMPIBMXXDZ-WFCKFBBCSA-N
MW332.44 g/mol
LogP3.56
Rot. Bonds

About (1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one

(1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one (PubChem CID 54742927) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one.

Molecular Properties

Compound Name(1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one
PubChem CID54742927
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one
SMILESC=C1C(=O)O[C@H]2[C@H]3O[C@@H](C[C@@H]12)[C@@]1(C)CC[C@H](O1)/C(C)=C\CC[C@H]3C
InChIInChI=1S/C20H28O4/c1-11-6-5-7-12(2)17-18-14(13(3)19(21)23-18)10-16(22-17)20(4)9-8-15(11)24-20/h6,12,14-18H,3,5,7-10H2,1-2,4H3/b11-6-/t12-,14+,15+,16+,17+,18-,20-/m1/s1
InChIKeyHRHWPMPIBMXXDZ-WFCKFBBCSA-N
XLogP3.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one?
The IUPAC name of (1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one (CID 54742927) is (1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one.
What is the SMILES notation for (1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one?
The canonical SMILES for (1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one is C=C1C(=O)O[C@H]2[C@H]3O[C@@H](C[C@@H]12)[C@@]1(C)CC[C@H](O1)/C(C)=C\CC[C@H]3C.
What is the InChIKey of (1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one?
The InChIKey is HRHWPMPIBMXXDZ-WFCKFBBCSA-N. The full InChI is InChI=1S/C20H28O4/c1-11-6-5-7-12(2)17-18-14(13(3)19(21)23-18)10-16(22-17)20(4)9-8-15(11)24-20/h6,12,14-18H,3,5,7-10H2,1-2,4H3/b11-6-/t12-,14+,15+,16+,17+,18-,20-/m1/s1.
What are the key properties of (1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one?
(1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one has a molecular weight of 332.44 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6Z,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadec-6-en-14-one is sourced from PubChem (CID 54742927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).