ethyl (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-enoate

C38H40O10S — CID 162372084

IUPACethyl (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-enoate
SMILESCCOC(=O)/C=C/COc1c2c(cc3oc4cc(OCc5ccc(S(C)(=O)=O)cc5)c(OC)c(CC=C(C)C)c4c(=O)c13)OC(C)(C)C=C2
InChIInChI=1S/C38H40O10S/c1-8-44-32(39)10-9-19-45-37-26-17-18-38(4,5)48-28(26)20-30-34(37)35(40)33-27(16-11-23(2)3)36(43-6)31(21-29(33)47-30)46-22-24-12-14-25(15-13-24)49(7,41)42/h9-15,17-18,20-21H,8,16,19,22H2,1-7H3/b10-9+
InChIKeyGYXUDJQGOGVNOF-MDZDMXLPSA-N
MW688.80 g/mol
LogP7.13
Rot. Bonds12

About ethyl (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-enoate

ethyl (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-enoate (PubChem CID 162372084) has the molecular formula C38H40O10S and a molecular weight of 688.80 g/mol. Its IUPAC name is ethyl (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-enoate.

Molecular Properties

Compound Nameethyl (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-enoate
PubChem CID162372084
Molecular FormulaC38H40O10S
Molecular Weight688.80 g/mol
Exact Mass688.23
IUPAC Nameethyl (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-enoate
SMILESCCOC(=O)/C=C/COc1c2c(cc3oc4cc(OCc5ccc(S(C)(=O)=O)cc5)c(OC)c(CC=C(C)C)c4c(=O)c13)OC(C)(C)C=C2
InChIInChI=1S/C38H40O10S/c1-8-44-32(39)10-9-19-45-37-26-17-18-38(4,5)48-28(26)20-30-34(37)35(40)33-27(16-11-23(2)3)36(43-6)31(21-29(33)47-30)46-22-24-12-14-25(15-13-24)49(7,41)42/h9-15,17-18,20-21H,8,16,19,22H2,1-7H3/b10-9+
InChIKeyGYXUDJQGOGVNOF-MDZDMXLPSA-N
XLogP7.13
TPSA127.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze ethyl (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-enoate with MolForge

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Related Compounds

(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-[(3-methylphenyl)methoxy]-6-oxopyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
CID 164626230
(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
4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxopyrano[3,2-b]xanthen-5-yl]oxybutanoic acid
CID 164622755
5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one
CID 155539572
3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 127035615
3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515802
N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide
CID 172677385
3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515803
[6-[(2R)-2-amino-3-phenylpropanoyl]oxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] 2-amino-3-phenylpropanoate
CID 170857738
6-[2-(dimethylamino)ethoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 10050886
1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one
CID 71515904
1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one
CID 71515968

Frequently Asked Questions

What is the IUPAC name of ethyl (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-enoate?
The IUPAC name of ethyl (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-enoate (CID 162372084) is ethyl (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-enoate.
What is the SMILES notation for ethyl (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-enoate?
The canonical SMILES for ethyl (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-enoate is CCOC(=O)/C=C/COc1c2c(cc3oc4cc(OCc5ccc(S(C)(=O)=O)cc5)c(OC)c(CC=C(C)C)c4c(=O)c13)OC(C)(C)C=C2.
What is the InChIKey of ethyl (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-enoate?
The InChIKey is GYXUDJQGOGVNOF-MDZDMXLPSA-N. The full InChI is InChI=1S/C38H40O10S/c1-8-44-32(39)10-9-19-45-37-26-17-18-38(4,5)48-28(26)20-30-34(37)35(40)33-27(16-11-23(2)3)36(43-6)31(21-29(33)47-30)46-22-24-12-14-25(15-13-24)49(7,41)42/h9-15,17-18,20-21H,8,16,19,22H2,1-7H3/b10-9+.
What are the key properties of ethyl (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-enoate?
ethyl (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-enoate has a molecular weight of 688.80 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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-enoate is sourced from PubChem (CID 162372084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).