(E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

C28H28O8 — CID 156619936

IUPAC(E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
SMILESCOc1c(O)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C28H28O8/c1-15(2)8-9-17-23-20(13-18(29)26(17)33-5)35-21-14-19-16(10-11-28(3,4)36-19)27(24(21)25(23)32)34-12-6-7-22(30)31/h6-8,10-11,13-14,29H,9,12H2,1-5H3,(H,30,31)/b7-6+
InChIKeyMNXWRBYYPDGMTA-VOTSOKGWSA-N
MW492.52 g/mol
LogP5.37
Rot. Bonds7

About (E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

(E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid (PubChem CID 156619936) has the molecular formula C28H28O8 and a molecular weight of 492.52 g/mol. Its IUPAC name is (E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
PubChem CID156619936
Molecular FormulaC28H28O8
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Name(E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
SMILESCOc1c(O)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C28H28O8/c1-15(2)8-9-17-23-20(13-18(29)26(17)33-5)35-21-14-19-16(10-11-28(3,4)36-19)27(24(21)25(23)32)34-12-6-7-22(30)31/h6-8,10-11,13-14,29H,9,12H2,1-5H3,(H,30,31)/b7-6+
InChIKeyMNXWRBYYPDGMTA-VOTSOKGWSA-N
XLogP5.37
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
The IUPAC name of (E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid (CID 156619936) is (E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
The canonical SMILES for (E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid is COc1c(O)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4.
What is the InChIKey of (E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
The InChIKey is MNXWRBYYPDGMTA-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H28O8/c1-15(2)8-9-17-23-20(13-18(29)26(17)33-5)35-21-14-19-16(10-11-28(3,4)36-19)27(24(21)25(23)32)34-12-6-7-22(30)31/h6-8,10-11,13-14,29H,9,12H2,1-5H3,(H,30,31)/b7-6+.
What are the key properties of (E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
(E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid has a molecular weight of 492.52 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[9-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid is sourced from PubChem (CID 156619936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).