[(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate

C20H26O6 — CID 636792

IUPAC[(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1C[C@H]2O[C@]23C[C@@]2(O)OC(=O)C(C)=C2C[C@]3(C)[C@H]1C
InChIInChI=1S/C20H26O6/c1-10(2)6-16(21)24-14-7-15-19(25-15)9-20(23)13(11(3)17(22)26-20)8-18(19,5)12(14)4/h6,12,14-15,23H,7-9H2,1-5H3/t12-,14-,15+,18+,19+,20+/m0/s1
InChIKeyWPFQQVQRNHAKQJ-AUZPMGFGSA-N
MW362.42 g/mol
LogP2.40
Rot. Bonds2

About [(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate

[(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate (PubChem CID 636792) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate
PubChem CID636792
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1C[C@H]2O[C@]23C[C@@]2(O)OC(=O)C(C)=C2C[C@]3(C)[C@H]1C
InChIInChI=1S/C20H26O6/c1-10(2)6-16(21)24-14-7-15-19(25-15)9-20(23)13(11(3)17(22)26-20)8-18(19,5)12(14)4/h6,12,14-15,23H,7-9H2,1-5H3/t12-,14-,15+,18+,19+,20+/m0/s1
InChIKeyWPFQQVQRNHAKQJ-AUZPMGFGSA-N
XLogP2.40
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate 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,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate (CID 636792) is [(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@H]1C[C@H]2O[C@]23C[C@@]2(O)OC(=O)C(C)=C2C[C@]3(C)[C@H]1C.
What is the InChIKey of [(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate?
The InChIKey is WPFQQVQRNHAKQJ-AUZPMGFGSA-N. The full InChI is InChI=1S/C20H26O6/c1-10(2)6-16(21)24-14-7-15-19(25-15)9-20(23)13(11(3)17(22)26-20)8-18(19,5)12(14)4/h6,12,14-15,23H,7-9H2,1-5H3/t12-,14-,15+,18+,19+,20+/m0/s1.
What are the key properties of [(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate?
[(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,9R,10R,11S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 636792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).