5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C25H30O8 — CID 123630745

IUPAC5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCCCc1ccc(C23OCC(CO)(O2)C(O)C(O)C3O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H30O8/c1-2-3-16-5-6-18(25-23(29)21(27)22(28)24(13-26,33-25)14-32-25)12-17(16)10-15-4-7-19-20(11-15)31-9-8-30-19/h4-7,11-12,21-23,26-29H,2-3,8-10,13-14H2,1H3
InChIKeyJVLXIHIRMFEGEH-UHFFFAOYSA-N
MW458.51 g/mol
LogP1.03
Rot. Bonds6

About 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 123630745) has the molecular formula C25H30O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID123630745
Molecular FormulaC25H30O8
Molecular Weight458.51 g/mol
Exact Mass458.19
IUPAC Name5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCCCc1ccc(C23OCC(CO)(O2)C(O)C(O)C3O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H30O8/c1-2-3-16-5-6-18(25-23(29)21(27)22(28)24(13-26,33-25)14-32-25)12-17(16)10-15-4-7-19-20(11-15)31-9-8-30-19/h4-7,11-12,21-23,26-29H,2-3,8-10,13-14H2,1H3
InChIKeyJVLXIHIRMFEGEH-UHFFFAOYSA-N
XLogP1.03
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol with MolForge

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Related Compounds

5-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 122439140
(1S,2S,3S,4R,5S)-5-[3-[(4-butylphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 176777245
1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 91337986
(2S,3R,4S,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(hydroxymethyl)-6-methyloxane-2,3,4,5-tetrol
CID 122462078
(1S,2S,3S,4S,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(1S,2S,3S,4R,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 159285886
2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile
CID 46181808
6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol
CID 155131425
2-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-4-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile
CID 123782285
(1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[3-fluoro-4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 142768598
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 90337116
5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 75164909
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 90337105

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 123630745) is 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is CCCc1ccc(C23OCC(CO)(O2)C(O)C(O)C3O)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is JVLXIHIRMFEGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O8/c1-2-3-16-5-6-18(25-23(29)21(27)22(28)24(13-26,33-25)14-32-25)12-17(16)10-15-4-7-19-20(11-15)31-9-8-30-19/h4-7,11-12,21-23,26-29H,2-3,8-10,13-14H2,1H3.
What are the key properties of 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 458.51 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 123630745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).