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

C31H34O8 — CID 164627709

IUPAC(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
SMILESCOc1c(OC(C)C)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C31H34O8/c1-17(2)10-11-20-26-22(16-24(29(20)35-7)37-18(3)4)38-23-15-21-19(12-13-31(5,6)39-21)30(27(23)28(26)34)36-14-8-9-25(32)33/h8-10,12-13,15-16,18H,11,14H2,1-7H3,(H,32,33)/b9-8+
InChIKeyGTNBLEOKNYOAEK-CMDGGOBGSA-N
MW534.61 g/mol
LogP6.45
Rot. Bonds9

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

(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid (PubChem CID 164627709) has the molecular formula C31H34O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
PubChem CID164627709
Molecular FormulaC31H34O8
Molecular Weight534.61 g/mol
Exact Mass534.23
IUPAC Name(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
SMILESCOc1c(OC(C)C)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C31H34O8/c1-17(2)10-11-20-26-22(16-24(29(20)35-7)37-18(3)4)38-23-15-21-19(12-13-31(5,6)39-21)30(27(23)28(26)34)36-14-8-9-25(32)33/h8-10,12-13,15-16,18H,11,14H2,1-7H3,(H,32,33)/b9-8+
InChIKeyGTNBLEOKNYOAEK-CMDGGOBGSA-N
XLogP6.45
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 56.45
H-Bond Donors ≤ 51
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-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
The IUPAC name of (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid (CID 164627709) is (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
The canonical SMILES for (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid is COc1c(OC(C)C)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-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
The InChIKey is GTNBLEOKNYOAEK-CMDGGOBGSA-N. The full InChI is InChI=1S/C31H34O8/c1-17(2)10-11-20-26-22(16-24(29(20)35-7)37-18(3)4)38-23-15-21-19(12-13-31(5,6)39-21)30(27(23)28(26)34)36-14-8-9-25(32)33/h8-10,12-13,15-16,18H,11,14H2,1-7H3,(H,32,33)/b9-8+.
What are the key properties of (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid has a molecular weight of 534.61 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid is sourced from PubChem (CID 164627709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).