(3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one

C18H18O7 — CID 77461059

IUPAC(3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1cc(OC)c2c(c1)C(=O)O[C@H]2c1coc(CC(C)O)cc1=O
InChIInChI=1S/C18H18O7/c1-9(19)4-11-6-14(20)13(8-24-11)17-16-12(18(21)25-17)5-10(22-2)7-15(16)23-3/h5-9,17,19H,4H2,1-3H3/t9?,17-/m0/s1
InChIKeyHHVGNERHSSAHHN-XBPAEFMFSA-N
MW346.34 g/mol
LogP1.84
Rot. Bonds5

About (3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one

(3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 77461059) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is (3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one
PubChem CID77461059
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name(3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1cc(OC)c2c(c1)C(=O)O[C@H]2c1coc(CC(C)O)cc1=O
InChIInChI=1S/C18H18O7/c1-9(19)4-11-6-14(20)13(8-24-11)17-16-12(18(21)25-17)5-10(22-2)7-15(16)23-3/h5-9,17,19H,4H2,1-3H3/t9?,17-/m0/s1
InChIKeyHHVGNERHSSAHHN-XBPAEFMFSA-N
XLogP1.84
TPSA95.20 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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one with MolForge

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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)-6-hydroxy-4-methoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one
CID 163065366
3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one
CID 134937764
methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate
CID 5324642
3-(2,5-dimethoxy-3-methylphenyl)-4-methoxy-3H-2-benzofuran-1-one
CID 134937765
3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 13448509
(3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
CID 102153262
(2R)-1-(2,4-dimethoxyphenyl)propan-2-ol
CID 75406786
3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene
CID 102369607
3-[(2R)-2-hydroxypropyl]-6,8-dimethoxynaphthalen-1-ol
CID 10445415
1-[2,4-dimethoxy-6-(methoxymethoxy)phenyl]ethanol
CID 150637393
(1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one
CID 11311922

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one (CID 77461059) is (3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one is COc1cc(OC)c2c(c1)C(=O)O[C@H]2c1coc(CC(C)O)cc1=O.
What is the InChIKey of (3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is HHVGNERHSSAHHN-XBPAEFMFSA-N. The full InChI is InChI=1S/C18H18O7/c1-9(19)4-11-6-14(20)13(8-24-11)17-16-12(18(21)25-17)5-10(22-2)7-15(16)23-3/h5-9,17,19H,4H2,1-3H3/t9?,17-/m0/s1.
What are the key properties of (3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one?
(3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 346.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 77461059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).