[(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate

C18H28O7 — CID 10473452

IUPAC[(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate
SMILESCCCCCCC[C@@]1(OC)O[C@H]2[C@H](OC(C)=O)CO[C@]23COC(=O)[C@H]13
InChIInChI=1S/C18H28O7/c1-4-5-6-7-8-9-18(21-3)14-16(20)22-11-17(14)15(25-18)13(10-23-17)24-12(2)19/h13-15H,4-11H2,1-3H3/t13-,14+,15+,17+,18-/m1/s1
InChIKeyDTYXGNYEYIHFDZ-CFVWQIKISA-N
MW356.42 g/mol
LogP1.96
Rot. Bonds8

About [(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate

[(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate (PubChem CID 10473452) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate
PubChem CID10473452
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name[(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate
SMILESCCCCCCC[C@@]1(OC)O[C@H]2[C@H](OC(C)=O)CO[C@]23COC(=O)[C@H]13
InChIInChI=1S/C18H28O7/c1-4-5-6-7-8-9-18(21-3)14-16(20)22-11-17(14)15(25-18)13(10-23-17)24-12(2)19/h13-15H,4-11H2,1-3H3/t13-,14+,15+,17+,18-/m1/s1
InChIKeyDTYXGNYEYIHFDZ-CFVWQIKISA-N
XLogP1.96
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

6-hexyl-3-methyl-(3S,3aS,6R,6aR)-perhydrofuro[3,4-b]furan-2,4-dione
CID 101515910
(3R,3aR,6R,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 101821092
Syringolide 2
CID 10957551
Syringolide 1
CID 11747697
4,7-Dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 73083948
Cephalosporolide I
CID 102234230
(1R,4R,5S,7R,8S)-4,7-dihydroxy-7-propyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 44471018
Dihydrocanadensolide
CID 10998327
10-(1-Fluoropropan-2-yl)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-4-one
CID 70898641
6-Butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 14635158
ethyl (1R,2R,6R,8S,10R)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 11783291
1-[(2R,3R,5R)-5-[(3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methyloxolan-3-yl]ethanone
CID 13831275

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate?
The IUPAC name of [(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate (CID 10473452) is [(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate.
What is the SMILES notation for [(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate?
The canonical SMILES for [(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate is CCCCCCC[C@@]1(OC)O[C@H]2[C@H](OC(C)=O)CO[C@]23COC(=O)[C@H]13.
What is the InChIKey of [(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate?
The InChIKey is DTYXGNYEYIHFDZ-CFVWQIKISA-N. The full InChI is InChI=1S/C18H28O7/c1-4-5-6-7-8-9-18(21-3)14-16(20)22-11-17(14)15(25-18)13(10-23-17)24-12(2)19/h13-15H,4-11H2,1-3H3/t13-,14+,15+,17+,18-/m1/s1.
What are the key properties of [(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate?
[(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate has a molecular weight of 356.42 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate is sourced from PubChem (CID 10473452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).