2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

C25H35NO8 — CID 162941671

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
SMILESO=C(C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)OCC1CCCN2CCCCC12
InChIInChI=1S/C25H35NO8/c27-14-20-22(29)23(30)24(31)25(34-20)33-18-9-6-16(7-10-18)8-11-21(28)32-15-17-4-3-13-26-12-2-1-5-19(17)26/h6-11,17,19-20,22-25,27,29-31H,1-5,12-15H2
InChIKeyQAHMZPNJFDXXEL-UHFFFAOYSA-N
MW477.55 g/mol
LogP0.69
Rot. Bonds7

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (PubChem CID 162941671) has the molecular formula C25H35NO8 and a molecular weight of 477.55 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
PubChem CID162941671
Molecular FormulaC25H35NO8
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
SMILESO=C(C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)OCC1CCCN2CCCCC12
InChIInChI=1S/C25H35NO8/c27-14-20-22(29)23(30)24(31)25(34-20)33-18-9-6-16(7-10-18)8-11-21(28)32-15-17-4-3-13-26-12-2-1-5-19(17)26/h6-11,17,19-20,22-25,27,29-31H,1-5,12-15H2
InChIKeyQAHMZPNJFDXXEL-UHFFFAOYSA-N
XLogP0.69
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate with MolForge

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Related Compounds

[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163190692
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoate
CID 163188805
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 3-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enoate
CID 162884613
[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6430133
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163071064
(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028280
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-[3-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162972665
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 6945157
[(2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5321781
[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 162964507
[3,4,6-trihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75110999
[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 118729333

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (CID 162941671) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is O=C(C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)OCC1CCCN2CCCCC12.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?
The InChIKey is QAHMZPNJFDXXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO8/c27-14-20-22(29)23(30)24(31)25(34-20)33-18-9-6-16(7-10-18)8-11-21(28)32-15-17-4-3-13-26-12-2-1-5-19(17)26/h6-11,17,19-20,22-25,27,29-31H,1-5,12-15H2.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate has a molecular weight of 477.55 g/mol, XLogP of 0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 162941671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).