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

C36H36O10S — CID 164626397

IUPAC(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
SMILESCOc1c(OCc2ccc(S(C)(=O)=O)cc2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C36H36O10S/c1-21(2)9-14-25-31-27(19-29(34(25)42-5)44-20-22-10-12-23(13-11-22)47(6,40)41)45-28-18-26-24(15-16-36(3,4)46-26)35(32(28)33(31)39)43-17-7-8-30(37)38/h7-13,15-16,18-19H,14,17,20H2,1-6H3,(H,37,38)/b8-7+
InChIKeyLRXXJRGDLISKGD-BQYQJAHWSA-N
MW660.74 g/mol
LogP6.65
Rot. Bonds11

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

(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid (PubChem CID 164626397) has the molecular formula C36H36O10S and a molecular weight of 660.74 g/mol. Its IUPAC name is (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[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)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
PubChem CID164626397
Molecular FormulaC36H36O10S
Molecular Weight660.74 g/mol
Exact Mass660.20
IUPAC Name(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
SMILESCOc1c(OCc2ccc(S(C)(=O)=O)cc2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C36H36O10S/c1-21(2)9-14-25-31-27(19-29(34(25)42-5)44-20-22-10-12-23(13-11-22)47(6,40)41)45-28-18-26-24(15-16-36(3,4)46-26)35(32(28)33(31)39)43-17-7-8-30(37)38/h7-13,15-16,18-19H,14,17,20H2,1-6H3,(H,37,38)/b8-7+
InChIKeyLRXXJRGDLISKGD-BQYQJAHWSA-N
XLogP6.65
TPSA138.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[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)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid (CID 164626397) is (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[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)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[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)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid is COc1c(OCc2ccc(S(C)(=O)=O)cc2)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)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
The InChIKey is LRXXJRGDLISKGD-BQYQJAHWSA-N. The full InChI is InChI=1S/C36H36O10S/c1-21(2)9-14-25-31-27(19-29(34(25)42-5)44-20-22-10-12-23(13-11-22)47(6,40)41)45-28-18-26-24(15-16-36(3,4)46-26)35(32(28)33(31)39)43-17-7-8-30(37)38/h7-13,15-16,18-19H,14,17,20H2,1-6H3,(H,37,38)/b8-7+.
What are the key properties of (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid?
(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid has a molecular weight of 660.74 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(4-methylsulfonylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid is sourced from PubChem (CID 164626397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).