4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one

C22H30O11 — CID 163027014

IUPAC4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILESCOc1c2c(cc3oc(C)cc(=O)c13)OC(C(C)(C)OOCC(O)C(O)C(O)C(O)CO)C2
InChIInChI=1S/C22H30O11/c1-10-5-12(24)18-16(31-10)7-15-11(21(18)29-4)6-17(32-15)22(2,3)33-30-9-14(26)20(28)19(27)13(25)8-23/h5,7,13-14,17,19-20,23,25-28H,6,8-9H2,1-4H3
InChIKeyGITWUAKLVOCHPE-UHFFFAOYSA-N
MW470.47 g/mol
LogP-0.42
Rot. Bonds10

About 4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one

4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one (PubChem CID 163027014) has the molecular formula C22H30O11 and a molecular weight of 470.47 g/mol. Its IUPAC name is 4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one.

Molecular Properties

Compound Name4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
PubChem CID163027014
Molecular FormulaC22H30O11
Molecular Weight470.47 g/mol
Exact Mass470.18
IUPAC Name4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILESCOc1c2c(cc3oc(C)cc(=O)c13)OC(C(C)(C)OOCC(O)C(O)C(O)C(O)CO)C2
InChIInChI=1S/C22H30O11/c1-10-5-12(24)18-16(31-10)7-15-11(21(18)29-4)6-17(32-15)22(2,3)33-30-9-14(26)20(28)19(27)13(25)8-23/h5,7,13-14,17,19-20,23,25-28H,6,8-9H2,1-4H3
InChIKeyGITWUAKLVOCHPE-UHFFFAOYSA-N
XLogP-0.42
TPSA168.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one?
The IUPAC name of 4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one (CID 163027014) is 4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one.
What is the SMILES notation for 4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one?
The canonical SMILES for 4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one is COc1c2c(cc3oc(C)cc(=O)c13)OC(C(C)(C)OOCC(O)C(O)C(O)C(O)CO)C2.
What is the InChIKey of 4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one?
The InChIKey is GITWUAKLVOCHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O11/c1-10-5-12(24)18-16(31-10)7-15-11(21(18)29-4)6-17(32-15)22(2,3)33-30-9-14(26)20(28)19(27)13(25)8-23/h5,7,13-14,17,19-20,23,25-28H,6,8-9H2,1-4H3.
What are the key properties of 4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one?
4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one has a molecular weight of 470.47 g/mol, XLogP of -0.42, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one is sourced from PubChem (CID 163027014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).