2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate

C20H24O8S — CID 23443465

IUPAC2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate
SMILESCc1oc2c(C)c3oc(=O)cc(C)c3cc2c1COCCOCCOS(C)(=O)=O
InChIInChI=1S/C20H24O8S/c1-12-9-18(21)28-19-13(2)20-16(10-15(12)19)17(14(3)27-20)11-25-6-5-24-7-8-26-29(4,22)23/h9-10H,5-8,11H2,1-4H3
InChIKeyGJZYYUAJEOVURV-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.97
Rot. Bonds9

About 2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate

2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate (PubChem CID 23443465) has the molecular formula C20H24O8S and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate
PubChem CID23443465
Molecular FormulaC20H24O8S
Molecular Weight424.47 g/mol
Exact Mass424.12
IUPAC Name2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate
SMILESCc1oc2c(C)c3oc(=O)cc(C)c3cc2c1COCCOCCOS(C)(=O)=O
InChIInChI=1S/C20H24O8S/c1-12-9-18(21)28-19-13(2)20-16(10-15(12)19)17(14(3)27-20)11-25-6-5-24-7-8-26-29(4,22)23/h9-10H,5-8,11H2,1-4H3
InChIKeyGJZYYUAJEOVURV-UHFFFAOYSA-N
XLogP2.97
TPSA105.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-aminoethoxy)ethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 15461706
3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 59925675
3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 171590246
9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one
CID 18421417
3-(5-aminopentyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 89134120
3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one
CID 22915343
3-(aminomethyl)-9-ethyl-2,5-dimethylfuro[3,2-g]chromen-7-one
CID 59103381
3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 11588794
2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride
CID 18671965
3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 59939080
3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 11711918
9-methoxy-2,3,5-trimethylfuro[3,2-g]chromen-7-one
CID 10106552

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate (CID 23443465) is 2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate is Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1COCCOCCOS(C)(=O)=O.
What is the InChIKey of 2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is GJZYYUAJEOVURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O8S/c1-12-9-18(21)28-19-13(2)20-16(10-15(12)19)17(14(3)27-20)11-25-6-5-24-7-8-26-29(4,22)23/h9-10H,5-8,11H2,1-4H3.
What are the key properties of 2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate?
2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 424.47 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 23443465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).