(2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H37NO8 — CID 102282941

IUPAC(2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C32H37NO8/c1-4-25(20-10-16-24(17-11-20)40-32-29(36)27(34)28(35)30(41-32)31(37)38)26(21-8-6-5-7-9-21)22-12-14-23(15-13-22)39-19-18-33(2)3/h5-17,27-30,32,34-36H,4,18-19H2,1-3H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32+/m0/s1
InChIKeyGZVRNOMSSGOQBU-RVJUPFJYSA-N
MW563.65 g/mol
LogP3.27
Rot. Bonds11

About (2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 102282941) has the molecular formula C32H37NO8 and a molecular weight of 563.65 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID102282941
Molecular FormulaC32H37NO8
Molecular Weight563.65 g/mol
Exact Mass563.25
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C32H37NO8/c1-4-25(20-10-16-24(17-11-20)40-32-29(36)27(34)28(35)30(41-32)31(37)38)26(21-8-6-5-7-9-21)22-12-14-23(15-13-22)39-19-18-33(2)3/h5-17,27-30,32,34-36H,4,18-19H2,1-3H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32+/m0/s1
InChIKeyGZVRNOMSSGOQBU-RVJUPFJYSA-N
XLogP3.27
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S,6R)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 165361842
(2S,3S,4S,5R,6S)-6-[3-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71749356
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid
CID 165361840
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
CID 123937819
CID 123937819
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509093
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 102282941) is (2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GZVRNOMSSGOQBU-RVJUPFJYSA-N. The full InChI is InChI=1S/C32H37NO8/c1-4-25(20-10-16-24(17-11-20)40-32-29(36)27(34)28(35)30(41-32)31(37)38)26(21-8-6-5-7-9-21)22-12-14-23(15-13-22)39-19-18-33(2)3/h5-17,27-30,32,34-36H,4,18-19H2,1-3H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 563.65 g/mol, XLogP of 3.27, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 102282941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).