[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate

C21H22O7 — CID 163077063

IUPAC[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O
InChIInChI=1S/C21H22O7/c1-12(2)9-19(23)28-17(21(3,4)24)11-26-20-13-5-6-18(22)27-16(13)10-15-14(20)7-8-25-15/h5-10,17,24H,11H2,1-4H3
InChIKeyQHXNZEMYHBMVSA-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.57
Rot. Bonds6

About [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate

[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate (PubChem CID 163077063) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate
PubChem CID163077063
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O
InChIInChI=1S/C21H22O7/c1-12(2)9-19(23)28-17(21(3,4)24)11-26-20-13-5-6-18(22)27-16(13)10-15-14(20)7-8-25-15/h5-10,17,24H,11H2,1-4H3
InChIKeyQHXNZEMYHBMVSA-UHFFFAOYSA-N
XLogP3.57
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate
CID 162940098
(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-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
(7-oxofuro[3,2-g]chromen-4-yl) acetate
CID 802311
4-[(Z)-but-2-enoxy]furo[3,2-g]chromen-7-one
CID 142092085
[(6E)-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyocta-2,6-dien-4-yl] acetate
CID 45479858
4-(3,5,7-trimethylocta-2,6-dienoxy)furo[3,2-g]chromen-7-one
CID 162824889
4-[(2E,5S)-3,5,7-trimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
CID 162824890
(7-oxofuro[3,2-g]chromen-4-yl) prop-2-enoate
CID 170648815
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
4-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
CID 53316972

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate?
The IUPAC name of [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate (CID 163077063) is [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate?
The canonical SMILES for [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O.
What is the InChIKey of [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate?
The InChIKey is QHXNZEMYHBMVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-12(2)9-19(23)28-17(21(3,4)24)11-26-20-13-5-6-18(22)27-16(13)10-15-14(20)7-8-25-15/h5-10,17,24H,11H2,1-4H3.
What are the key properties of [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate?
[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate has a molecular weight of 386.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 163077063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).