[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

C31H41NO12 — CID 162835273

About [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

[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 (PubChem CID 162835273) has the molecular formula C31H41NO12 and a molecular weight of 619.66 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 162835273
• Molecular Formula: C31H41NO12
• Molecular Weight: 619.66 g/mol
• Exact Mass: 619.26
• IUPAC Name: [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
• SMILES: CC1OC(Oc2ccc(CCN(C)C)cc2)C(O)C(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C1O
• InChI: InChI=1S/C31H41NO12/c1-17-24(35)29(28(39)31(41-17)42-21-11-6-19(7-12-21)14-15-32(2)3)44-30-27(38)26(37)25(36)22(43-30)16-40-23(34)13-8-18-4-9-20(33)10-5-18/h4-13,17,22,24-31,33,35-39H,14-16H2,1-3H3
• InChIKey: HFCUWUYQYUCSKE-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 187.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.66
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC1OC(Oc2ccc(CCN(C)C)cc2)C(O)C(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C1O.

What is the InChIKey of [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?

The InChIKey is HFCUWUYQYUCSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO12/c1-17-24(35)29(28(39)31(41-17)42-21-11-6-19(7-12-21)14-15-32(2)3)44-30-27(38)26(37)25(36)22(43-30)16-40-23(34)13-8-18-4-9-20(33)10-5-18/h4-13,17,22,24-31,33,35-39H,14-16H2,1-3H3.

What are the key properties of [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?

[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 has a molecular weight of 619.66 g/mol, XLogP of -0.21, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 162835273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).