(1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one

C13H14O5 — CID 139191168

IUPAC(1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one
SMILESC[C@]12CC(=O)O[C@@]13[C@@H]1O[C@]4(C=C[C@@H]1O2)COC[C@H]34
InChIInChI=1S/C13H14O5/c1-11-4-9(14)17-13(11)8-5-15-6-12(8)3-2-7(16-11)10(13)18-12/h2-3,7-8,10H,4-6H2,1H3/t7-,8-,10+,11-,12+,13-/m0/s1
InChIKeyWWFMWGVOANGEBU-YDMHIXMGSA-N
MW250.25 g/mol
LogP0.18
Rot. Bonds

About (1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one

(1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one (PubChem CID 139191168) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one.

Molecular Properties

Compound Name(1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one
PubChem CID139191168
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one
SMILESC[C@]12CC(=O)O[C@@]13[C@@H]1O[C@]4(C=C[C@@H]1O2)COC[C@H]34
InChIInChI=1S/C13H14O5/c1-11-4-9(14)17-13(11)8-5-15-6-12(8)3-2-7(16-11)10(13)18-12/h2-3,7-8,10H,4-6H2,1H3/t7-,8-,10+,11-,12+,13-/m0/s1
InChIKeyWWFMWGVOANGEBU-YDMHIXMGSA-N
XLogP0.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one?
The IUPAC name of (1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one (CID 139191168) is (1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one.
What is the SMILES notation for (1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one?
The canonical SMILES for (1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one is C[C@]12CC(=O)O[C@@]13[C@@H]1O[C@]4(C=C[C@@H]1O2)COC[C@H]34.
What is the InChIKey of (1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one?
The InChIKey is WWFMWGVOANGEBU-YDMHIXMGSA-N. The full InChI is InChI=1S/C13H14O5/c1-11-4-9(14)17-13(11)8-5-15-6-12(8)3-2-7(16-11)10(13)18-12/h2-3,7-8,10H,4-6H2,1H3/t7-,8-,10+,11-,12+,13-/m0/s1.
What are the key properties of (1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one?
(1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one has a molecular weight of 250.25 g/mol, XLogP of 0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,10S,11S,16R)-6-methyl-5,9,13,15-tetraoxapentacyclo[8.4.2.01,11.04,16.06,10]hexadec-2-en-8-one is sourced from PubChem (CID 139191168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).