[6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate

C18H16O5 — CID 12772894

IUPAC[6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate
SMILESC=CC(C)(C)c1c(OC(C)=O)c2ccc(=O)oc2c2ccoc12
InChIInChI=1S/C18H16O5/c1-5-18(3,4)14-16-12(8-9-21-16)15-11(6-7-13(20)23-15)17(14)22-10(2)19/h5-9H,1H2,2-4H3
InChIKeySKPTXTSTYYWBEI-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.93
Rot. Bonds3

About [6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate

[6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate (PubChem CID 12772894) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is [6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate.

Molecular Properties

Compound Name[6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate
PubChem CID12772894
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name[6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate
SMILESC=CC(C)(C)c1c(OC(C)=O)c2ccc(=O)oc2c2ccoc12
InChIInChI=1S/C18H16O5/c1-5-18(3,4)14-16-12(8-9-21-16)15-11(6-7-13(20)23-15)17(14)22-10(2)19/h5-9H,1H2,2-4H3
InChIKeySKPTXTSTYYWBEI-UHFFFAOYSA-N
XLogP3.93
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate
CID 13090082
(7-oxofuro[3,2-g]chromen-4-yl) acetate
CID 802311
6-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-methoxyfuro[2,3-h]chromen-2-one
CID 15596587
9-(2-methylbut-3-en-2-yloxy)furo[3,2-g]chromen-7-one
CID 71331273
(7-oxofuro[3,2-g]chromen-4-yl) prop-2-enoate
CID 170648815
[5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate
CID 162862635
4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 162987520
9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 163042488
[1]benzofuro[7,6-h]chromen-8-one
CID 57357836
4-methyl-9-[(2E)-5-methyl-3-propylhexa-2,4-dienoxy]furo[3,2-g]chromen-7-one
CID 171358636
9-(3-hydroxy-3-methylbut-1-enyl)furo[3,2-g]chromen-7-one
CID 71440405
9-[(E)-3-hydroxy-3-methylbut-1-enyl]furo[3,2-g]chromen-7-one
CID 26211019

Frequently Asked Questions

What is the IUPAC name of [6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate?
The IUPAC name of [6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate (CID 12772894) is [6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate.
What is the SMILES notation for [6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate?
The canonical SMILES for [6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate is C=CC(C)(C)c1c(OC(C)=O)c2ccc(=O)oc2c2ccoc12.
What is the InChIKey of [6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate?
The InChIKey is SKPTXTSTYYWBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-5-18(3,4)14-16-12(8-9-21-16)15-11(6-7-13(20)23-15)17(14)22-10(2)19/h5-9H,1H2,2-4H3.
What are the key properties of [6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate?
[6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate has a molecular weight of 312.32 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate is sourced from PubChem (CID 12772894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).