[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C21H21NO10 — CID 91059681

IUPAC[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)O[C@H]2[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@@H](CO)[C@@H]2O)ccc1O
InChIInChI=1S/C21H21NO10/c1-29-16-10-12(2-8-15(16)24)3-9-18(25)32-20-19(26)17(11-23)31-21(20)30-14-6-4-13(5-7-14)22(27)28/h2-10,17,19-21,23-24,26H,11H2,1H3/t17-,19-,20+,21+/m0/s1
InChIKeyXHPDERUPTDOZON-MJUUVYJYSA-N
MW447.40 g/mol
LogP1.39
Rot. Bonds8

About [(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 91059681) has the molecular formula C21H21NO10 and a molecular weight of 447.40 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID91059681
Molecular FormulaC21H21NO10
Molecular Weight447.40 g/mol
Exact Mass447.12
IUPAC Name[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)O[C@H]2[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@@H](CO)[C@@H]2O)ccc1O
InChIInChI=1S/C21H21NO10/c1-29-16-10-12(2-8-15(16)24)3-9-18(25)32-20-19(26)17(11-23)31-21(20)30-14-6-4-13(5-7-14)22(27)28/h2-10,17,19-21,23-24,26H,11H2,1H3/t17-,19-,20+,21+/m0/s1
InChIKeyXHPDERUPTDOZON-MJUUVYJYSA-N
XLogP1.39
TPSA157.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 85252222
[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25245871
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163185231
(2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 171125928
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132533079
[4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162949158
[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 74978234
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094
3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 162870353
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
[2-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 74978184
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132533080

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 91059681) is [(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)O[C@H]2[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@@H](CO)[C@@H]2O)ccc1O.
What is the InChIKey of [(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is XHPDERUPTDOZON-MJUUVYJYSA-N. The full InChI is InChI=1S/C21H21NO10/c1-29-16-10-12(2-8-15(16)24)3-9-18(25)32-20-19(26)17(11-23)31-21(20)30-14-6-4-13(5-7-14)22(27)28/h2-10,17,19-21,23-24,26H,11H2,1H3/t17-,19-,20+,21+/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 447.40 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91059681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).