butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate

C21H26O8 — CID 76513938

IUPACbutyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCOC(=O)C1(O)CC2OC(COC(=O)C=Cc3ccccc3)C(O1)C2O
InChIInChI=1S/C21H26O8/c1-2-3-11-26-20(24)21(25)12-15-18(23)19(29-21)16(28-15)13-27-17(22)10-9-14-7-5-4-6-8-14/h4-10,15-16,18-19,23,25H,2-3,11-13H2,1H3
InChIKeyUPQCMLGSXKAYME-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.19
Rot. Bonds8

About butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate

butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 76513938) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namebutyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
PubChem CID76513938
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Namebutyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCOC(=O)C1(O)CC2OC(COC(=O)C=Cc3ccccc3)C(O1)C2O
InChIInChI=1S/C21H26O8/c1-2-3-11-26-20(24)21(25)12-15-18(23)19(29-21)16(28-15)13-27-17(22)10-9-14-7-5-4-6-8-14/h4-10,15-16,18-19,23,25H,2-3,11-13H2,1H3
InChIKeyUPQCMLGSXKAYME-UHFFFAOYSA-N
XLogP1.19
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
CID 57333160
methyl (2R,3R,3aR,5S,6aR)-2-(benzoyloxymethyl)-3,5-dihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 132601591
butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
CID 68840842
[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 118729333
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 45360089
[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 154831931
[(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 144573211
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 101407458
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate
CID 44551497
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
dibutyl but-2-enedioate;styrene
CID 70528436

Frequently Asked Questions

What is the IUPAC name of butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate (CID 76513938) is butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate is CCCCOC(=O)C1(O)CC2OC(COC(=O)C=Cc3ccccc3)C(O1)C2O.
What is the InChIKey of butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is UPQCMLGSXKAYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O8/c1-2-3-11-26-20(24)21(25)12-15-18(23)19(29-21)16(28-15)13-27-17(22)10-9-14-7-5-4-6-8-14/h4-10,15-16,18-19,23,25H,2-3,11-13H2,1H3.
What are the key properties of butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate?
butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 406.43 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,8-dihydroxy-7-(3-phenylprop-2-enoyloxymethyl)-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 76513938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).