4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione

C27H33NO16 — CID 123635801

About 4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione

4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione (PubChem CID 123635801) has the molecular formula C27H33NO16 and a molecular weight of 627.55 g/mol. Its IUPAC name is 4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione
• PubChem CID: 123635801
• Molecular Formula: C27H33NO16
• Molecular Weight: 627.55 g/mol
• Exact Mass: 627.18
• IUPAC Name: 4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione
• SMILES: O=NC1C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C(C(=O)/C=C/c2ccc(O)cc2)C(=O)C1(O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H33NO16/c29-7-12-16(33)19(36)21(38)23(43-12)15-18(35)14(11(32)6-3-9-1-4-10(31)5-2-9)25(40)27(41,24(15)28-42)26-22(39)20(37)17(34)13(8-30)44-26/h1-6,12-17,19-24,26,29-31,33-34,36-39,41H,7-8H2/b6-3+/t12-,13-,14?,15?,16-,17-,19+,20+,21-,22-,23?,24?,26?,27?/m1/s1
• InChIKey: QONHAPPUPFZELI-HMJKJBNXSA-N
• XLogP: -5.09
• TPSA: 301.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.55
LogP ≤ 5	-5.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione (CID 123635801) is 4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione is O=NC1C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C(C(=O)/C=C/c2ccc(O)cc2)C(=O)C1(O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione?

The InChIKey is QONHAPPUPFZELI-HMJKJBNXSA-N. The full InChI is InChI=1S/C27H33NO16/c29-7-12-16(33)19(36)21(38)23(43-12)15-18(35)14(11(32)6-3-9-1-4-10(31)5-2-9)25(40)27(41,24(15)28-42)26-22(39)20(37)17(34)13(8-30)44-26/h1-6,12-17,19-24,26,29-31,33-34,36-39,41H,7-8H2/b6-3+/t12-,13-,14?,15?,16-,17-,19+,20+,21-,22-,23?,24?,26?,27?/m1/s1.

What are the key properties of 4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione?

4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione has a molecular weight of 627.55 g/mol, XLogP of -5.09, 8 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-nitroso-4,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 123635801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).