3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one

C20H21NO7 — CID 142844671

IUPAC3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one
SMILESCOc1cc(CC2COC(=O)C2(O)Cc2ccc(N=O)c(OC)c2)ccc1O
InChIInChI=1S/C20H21NO7/c1-26-17-9-13(3-5-15(17)21-25)10-20(24)14(11-28-19(20)23)7-12-4-6-16(22)18(8-12)27-2/h3-6,8-9,14,22,24H,7,10-11H2,1-2H3
InChIKeyHNTHMXCWWSOBJC-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.50
Rot. Bonds7

About 3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one

3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one (PubChem CID 142844671) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one
PubChem CID142844671
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one
SMILESCOc1cc(CC2COC(=O)C2(O)Cc2ccc(N=O)c(OC)c2)ccc1O
InChIInChI=1S/C20H21NO7/c1-26-17-9-13(3-5-15(17)21-25)10-20(24)14(11-28-19(20)23)7-12-4-6-16(22)18(8-12)27-2/h3-6,8-9,14,22,24H,7,10-11H2,1-2H3
InChIKeyHNTHMXCWWSOBJC-UHFFFAOYSA-N
XLogP2.50
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 14159539
3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 78413096
3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 75115391
(3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one
CID 154812538
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 10916044
(3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 14630578
(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 87948563
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 162866315
[(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate
CID 102023275
3-[(3,4-dihydroxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 73409570
4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 78201091
(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 11210543

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one?
The IUPAC name of 3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one (CID 142844671) is 3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one.
What is the SMILES notation for 3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one?
The canonical SMILES for 3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one is COc1cc(CC2COC(=O)C2(O)Cc2ccc(N=O)c(OC)c2)ccc1O.
What is the InChIKey of 3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one?
The InChIKey is HNTHMXCWWSOBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-26-17-9-13(3-5-15(17)21-25)10-20(24)14(11-28-19(20)23)7-12-4-6-16(22)18(8-12)27-2/h3-6,8-9,14,22,24H,7,10-11H2,1-2H3.
What are the key properties of 3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one?
3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one has a molecular weight of 387.39 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one is sourced from PubChem (CID 142844671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).