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

C23H31NO7 — CID 162884613

IUPAC2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 3-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enoate
SMILESCC1OC(Oc2ccc(C=CC(=O)OCC3CCN4CCCC34)cc2)C(O)C(O)C1O
InChIInChI=1S/C23H31NO7/c1-14-20(26)21(27)22(28)23(30-14)31-17-7-4-15(5-8-17)6-9-19(25)29-13-16-10-12-24-11-2-3-18(16)24/h4-9,14,16,18,20-23,26-28H,2-3,10-13H2,1H3
InChIKeyNZLSLVIWDCNZHH-UHFFFAOYSA-N
MW433.50 g/mol
LogP0.93
Rot. Bonds6

About 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

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 (PubChem CID 162884613) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 3-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enoate
PubChem CID162884613
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 3-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enoate
SMILESCC1OC(Oc2ccc(C=CC(=O)OCC3CCN4CCCC34)cc2)C(O)C(O)C1O
InChIInChI=1S/C23H31NO7/c1-14-20(26)21(27)22(28)23(30-14)31-17-7-4-15(5-8-17)6-9-19(25)29-13-16-10-12-24-11-2-3-18(16)24/h4-9,14,16,18,20-23,26-28H,2-3,10-13H2,1H3
InChIKeyNZLSLVIWDCNZHH-UHFFFAOYSA-N
XLogP0.93
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
[(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
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
(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 101375971
[(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
[6-[2-[4-[2-(dimethylamino)ethyl]phenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162835273
[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 118729333
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate
CID 171146657
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate
CID 71964207
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1OC(Oc2ccc(C=CC(=O)OCC3CCN4CCCC34)cc2)C(O)C(O)C1O.
What is the InChIKey of 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?
The InChIKey is NZLSLVIWDCNZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO7/c1-14-20(26)21(27)22(28)23(30-14)31-17-7-4-15(5-8-17)6-9-19(25)29-13-16-10-12-24-11-2-3-18(16)24/h4-9,14,16,18,20-23,26-28H,2-3,10-13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 433.50 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162884613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).