[(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate

C18H26O4 — CID 162904296

IUPAC[(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate
SMILESC=C1C(=O)C[C@@H]2[C@@H](C[C@]2(C)COC(C)=O)C(=C)CC[C@@H]1OC
InChIInChI=1S/C18H26O4/c1-11-6-7-17(21-5)12(2)16(20)8-15-14(11)9-18(15,4)10-22-13(3)19/h14-15,17H,1-2,6-10H2,3-5H3/t14-,15+,17-,18+/m0/s1
InChIKeyDZYFVCXNJAYEPO-CIRFHOKZSA-N
MW306.40 g/mol
LogP3.07
Rot. Bonds3

About [(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate

[(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate (PubChem CID 162904296) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate.

Molecular Properties

Compound Name[(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate
PubChem CID162904296
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate
SMILESC=C1C(=O)C[C@@H]2[C@@H](C[C@]2(C)COC(C)=O)C(=C)CC[C@@H]1OC
InChIInChI=1S/C18H26O4/c1-11-6-7-17(21-5)12(2)16(20)8-15-14(11)9-18(15,4)10-22-13(3)19/h14-15,17H,1-2,6-10H2,3-5H3/t14-,15+,17-,18+/m0/s1
InChIKeyDZYFVCXNJAYEPO-CIRFHOKZSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.07
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate?
The IUPAC name of [(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate (CID 162904296) is [(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate.
What is the SMILES notation for [(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate?
The canonical SMILES for [(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate is C=C1C(=O)C[C@@H]2[C@@H](C[C@]2(C)COC(C)=O)C(=C)CC[C@@H]1OC.
What is the InChIKey of [(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate?
The InChIKey is DZYFVCXNJAYEPO-CIRFHOKZSA-N. The full InChI is InChI=1S/C18H26O4/c1-11-6-7-17(21-5)12(2)16(20)8-15-14(11)9-18(15,4)10-22-13(3)19/h14-15,17H,1-2,6-10H2,3-5H3/t14-,15+,17-,18+/m0/s1.
What are the key properties of [(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate?
[(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate has a molecular weight of 306.40 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,9R,10S)-5-methoxy-10-methyl-2,6-dimethylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate is sourced from PubChem (CID 162904296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).