9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one

C17H18O5 — CID 18421417

IUPAC9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one
SMILESCc1oc2c(COCCO)c3oc(=O)cc(C)c3cc2c1C
InChIInChI=1S/C17H18O5/c1-9-6-15(19)22-16-12(9)7-13-10(2)11(3)21-17(13)14(16)8-20-5-4-18/h6-7,18H,4-5,8H2,1-3H3
InChIKeyPWRVEXDKFOKAQG-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.97
Rot. Bonds4

About 9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one

9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one (PubChem CID 18421417) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one
PubChem CID18421417
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one
SMILESCc1oc2c(COCCO)c3oc(=O)cc(C)c3cc2c1C
InChIInChI=1S/C17H18O5/c1-9-6-15(19)22-16-12(9)7-13-10(2)11(3)21-17(13)14(16)8-20-5-4-18/h6-7,18H,4-5,8H2,1-3H3
InChIKeyPWRVEXDKFOKAQG-UHFFFAOYSA-N
XLogP2.97
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 59925675
9-methoxy-2,3,5-trimethylfuro[3,2-g]chromen-7-one
CID 10106552
3-[2-(2-aminoethoxy)ethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 15461706
2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate
CID 23443465
2-(hydroxymethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 18612305
3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one
CID 22915343
7,8-bis[2-(2-hydroxyethoxy)ethoxy]-4-methylchromen-2-one
CID 25146352
3-(aminomethyl)-9-ethyl-2,5-dimethylfuro[3,2-g]chromen-7-one
CID 59103381
3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 171590246
2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride
CID 18671965
3-(5-aminopentyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 89134120
2-[(1R)-1-methoxyethyl]-3,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 1239680

Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one (CID 18421417) is 9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one is Cc1oc2c(COCCO)c3oc(=O)cc(C)c3cc2c1C.
What is the InChIKey of 9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one?
The InChIKey is PWRVEXDKFOKAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-9-6-15(19)22-16-12(9)7-13-10(2)11(3)21-17(13)14(16)8-20-5-4-18/h6-7,18H,4-5,8H2,1-3H3.
What are the key properties of 9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one?
9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one has a molecular weight of 302.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 18421417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).