[6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C29H33NO13 — CID 163036942

About [6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163036942) has the molecular formula C29H33NO13 and a molecular weight of 603.58 g/mol. Its IUPAC name is [6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163036942
• Molecular Formula: C29H33NO13
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.20
• IUPAC Name: [6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: N#CC(OC1OC(COC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1
• InChI: InChI=1S/C29H33NO13/c30-12-18(16-4-2-1-3-5-16)41-29-27(38)25(36)23(34)20(43-29)14-40-28-26(37)24(35)22(33)19(42-28)13-39-21(32)11-8-15-6-9-17(31)10-7-15/h1-11,18-20,22-29,31,33-38H,13-14H2
• InChIKey: ANZAOUHGPQAOBB-UHFFFAOYSA-N
• XLogP: -1.14
• TPSA: 228.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 163036942) is [6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is N#CC(OC1OC(COC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1.

What is the InChIKey of [6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is ANZAOUHGPQAOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO13/c30-12-18(16-4-2-1-3-5-16)41-29-27(38)25(36)23(34)20(43-29)14-40-28-26(37)24(35)22(33)19(42-28)13-39-21(32)11-8-15-6-9-17(31)10-7-15/h1-11,18-20,22-29,31,33-38H,13-14H2.

What are the key properties of [6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 603.58 g/mol, XLogP of -1.14, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163036942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).