[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate

C18H18O7 — CID 162940098

IUPAC[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(O)COc1c2ccoc2cc2oc(=O)ccc12
InChIInChI=1S/C18H18O7/c1-10(19)25-18(2,3)15(20)9-23-17-11-4-5-16(21)24-14(11)8-13-12(17)6-7-22-13/h4-8,15,20H,9H2,1-3H3
InChIKeyCBXPWAIJBALCRV-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.62
Rot. Bonds5

About [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate

[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate (PubChem CID 162940098) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate.

Molecular Properties

Compound Name[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate
PubChem CID162940098
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(O)COc1c2ccoc2cc2oc(=O)ccc12
InChIInChI=1S/C18H18O7/c1-10(19)25-18(2,3)15(20)9-23-17-11-4-5-16(21)24-14(11)8-13-12(17)6-7-22-13/h4-8,15,20H,9H2,1-3H3
InChIKeyCBXPWAIJBALCRV-UHFFFAOYSA-N
XLogP2.62
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S,6R,7R)-4,6,7-trihydroxy-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyoct-2-enoic acid
CID 162956678
4-[(2S)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one
CID 162932863
[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate
CID 163077063
(7-oxofuro[3,2-g]chromen-4-yl) acetate
CID 802311
4-(6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy)furo[3,2-g]chromen-7-one
CID 73045698
4-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
CID 53316972
4-propoxyfuro[3,2-g]chromen-7-one
CID 86101667
4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one
CID 11646755
4-(2-hydroxy-3-methoxy-3-methylbutoxy)-9-methoxyfuro[3,2-g]chromen-7-one
CID 102165492
4-[(2S)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 98789242
4-[(Z)-but-2-enoxy]furo[3,2-g]chromen-7-one
CID 142092085
4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 162987520

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate?
The IUPAC name of [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate (CID 162940098) is [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate.
What is the SMILES notation for [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate?
The canonical SMILES for [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate is CC(=O)OC(C)(C)C(O)COc1c2ccoc2cc2oc(=O)ccc12.
What is the InChIKey of [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate?
The InChIKey is CBXPWAIJBALCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-10(19)25-18(2,3)15(20)9-23-17-11-4-5-16(21)24-14(11)8-13-12(17)6-7-22-13/h4-8,15,20H,9H2,1-3H3.
What are the key properties of [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate?
[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate has a molecular weight of 346.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate is sourced from PubChem (CID 162940098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).