[(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate

C18H24O6 — CID 11131497

IUPAC[(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
SMILESCCCC[C@H]1O[C@H](OC)[C@H]2O[C@H]2[C@@H]1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H24O6/c1-4-5-6-13-14(15-16(23-15)18(21-3)22-13)24-17(19)11-7-9-12(20-2)10-8-11/h7-10,13-16,18H,4-6H2,1-3H3/t13-,14-,15+,16+,18+/m1/s1
InChIKeyFLYAMDAAQOERQR-LFRCEIEQSA-N
MW336.38 g/mol
LogP2.55
Rot. Bonds7

About [(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate

[(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate (PubChem CID 11131497) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is [(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
PubChem CID11131497
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name[(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
SMILESCCCC[C@H]1O[C@H](OC)[C@H]2O[C@H]2[C@@H]1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H24O6/c1-4-5-6-13-14(15-16(23-15)18(21-3)22-13)24-17(19)11-7-9-12(20-2)10-8-11/h7-10,13-16,18H,4-6H2,1-3H3/t13-,14-,15+,16+,18+/m1/s1
InChIKeyFLYAMDAAQOERQR-LFRCEIEQSA-N
XLogP2.55
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(1R,2R,4S,5R,6R)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
CID 102509912
[(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate
CID 10882752
[(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
CID 11834187
[(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate
CID 102598435
(4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone
CID 87794679
(2R,3R,4R,5R)-5-decyl-2-methoxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol
CID 100962299
[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 102301482
[(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
CID 12965309
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984
methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate
CID 134928063
[(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate
CID 46188310
[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
CID 10842313

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate?
The IUPAC name of [(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate (CID 11131497) is [(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate.
What is the SMILES notation for [(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate?
The canonical SMILES for [(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate is CCCC[C@H]1O[C@H](OC)[C@H]2O[C@H]2[C@@H]1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate?
The InChIKey is FLYAMDAAQOERQR-LFRCEIEQSA-N. The full InChI is InChI=1S/C18H24O6/c1-4-5-6-13-14(15-16(23-15)18(21-3)22-13)24-17(19)11-7-9-12(20-2)10-8-11/h7-10,13-16,18H,4-6H2,1-3H3/t13-,14-,15+,16+,18+/m1/s1.
What are the key properties of [(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate?
[(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate has a molecular weight of 336.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate is sourced from PubChem (CID 11131497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).