(3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one

C18H16O7 — CID 163065366

IUPAC(3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one
SMILESCC=Cc1occ([C@@H]2OC(=O)c3cc(O)cc(OC)c32)c(=O)c1OC
InChIInChI=1S/C18H16O7/c1-4-5-12-17(23-3)15(20)11(8-24-12)16-14-10(18(21)25-16)6-9(19)7-13(14)22-2/h4-8,16,19H,1-3H3/t16-/m0/s1
InChIKeyVFJPJQDQLJMBHF-INIZCTEOSA-N
MW344.32 g/mol
LogP2.66
Rot. Bonds4

About (3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one

(3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one (PubChem CID 163065366) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is (3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one
PubChem CID163065366
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name(3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one
SMILESCC=Cc1occ([C@@H]2OC(=O)c3cc(O)cc(OC)c32)c(=O)c1OC
InChIInChI=1S/C18H16O7/c1-4-5-12-17(23-3)15(20)11(8-24-12)16-14-10(18(21)25-16)6-9(19)7-13(14)22-2/h4-8,16,19H,1-3H3/t16-/m0/s1
InChIKeyVFJPJQDQLJMBHF-INIZCTEOSA-N
XLogP2.66
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4,6-dimethoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one
CID 74076226
(3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one
CID 77461059
3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 13448509
3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one
CID 134937764
3-(2,5-dimethoxy-3-methylphenyl)-4-methoxy-3H-2-benzofuran-1-one
CID 134937765
3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one
CID 59921138
3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one
CID 102533829
1-(3,4,5-trimethoxyphenyl)-1H-furo[3,4-c]pyridin-3-one
CID 139864325
3-(2,5-dihydroxyphenyl)-7,8-dimethoxychromen-4-one
CID 142746801
3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 121001883
7-hydroxy-3-(3-hydroxy-5-methoxyphenyl)-6-methoxychromen-4-one
CID 16743458
3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
CID 10804003

Frequently Asked Questions

What is the IUPAC name of (3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one (CID 163065366) is (3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one is CC=Cc1occ([C@@H]2OC(=O)c3cc(O)cc(OC)c32)c(=O)c1OC.
What is the InChIKey of (3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one?
The InChIKey is VFJPJQDQLJMBHF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16O7/c1-4-5-12-17(23-3)15(20)11(8-24-12)16-14-10(18(21)25-16)6-9(19)7-13(14)22-2/h4-8,16,19H,1-3H3/t16-/m0/s1.
What are the key properties of (3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one?
(3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one has a molecular weight of 344.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 163065366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).