[(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate

C18H24O5 — CID 11834187

IUPAC[(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
SMILESCCCC[C@H]1O[C@H](OC)C=C[C@H]1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H24O5/c1-4-5-6-15-16(11-12-17(21-3)22-15)23-18(19)13-7-9-14(20-2)10-8-13/h7-12,15-17H,4-6H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyFYPULURAGJFVNZ-ZACQAIPSSA-N
MW320.39 g/mol
LogP3.34
Rot. Bonds7

About [(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate

[(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate (PubChem CID 11834187) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
PubChem CID11834187
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name[(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
SMILESCCCC[C@H]1O[C@H](OC)C=C[C@H]1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H24O5/c1-4-5-6-15-16(11-12-17(21-3)22-15)23-18(19)13-7-9-14(20-2)10-8-13/h7-12,15-17H,4-6H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyFYPULURAGJFVNZ-ZACQAIPSSA-N
XLogP3.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate with MolForge

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Related Compounds

[(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
[(1R,2R,4S,5R,6R)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
CID 102509912
[(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
CID 11131497
[(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate
CID 10882752
(4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone
CID 87794679
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603
[(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate
CID 102598435
(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate
CID 12897407
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
icosyl 4-methoxybenzoate
CID 71438594
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate?
The IUPAC name of [(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate (CID 11834187) is [(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate?
The canonical SMILES for [(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate is CCCC[C@H]1O[C@H](OC)C=C[C@H]1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate?
The InChIKey is FYPULURAGJFVNZ-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H24O5/c1-4-5-6-15-16(11-12-17(21-3)22-15)23-18(19)13-7-9-14(20-2)10-8-13/h7-12,15-17H,4-6H2,1-3H3/t15-,16-,17+/m1/s1.
What are the key properties of [(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate?
[(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate has a molecular weight of 320.39 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 11834187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).