4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

C22H26O7 — CID 78201091

IUPAC4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(CC2COC(=O)C2Cc2cc(OC)c(OC)c(OC)c2)ccc1O
InChIInChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)7-15-12-29-22(24)16(15)8-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3
InChIKeyNQDCTUUMEFECTD-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.00
Rot. Bonds8

About 4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one (PubChem CID 78201091) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
PubChem CID78201091
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(CC2COC(=O)C2Cc2cc(OC)c(OC)c(OC)c2)ccc1O
InChIInChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)7-15-12-29-22(24)16(15)8-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3
InChIKeyNQDCTUUMEFECTD-UHFFFAOYSA-N
XLogP3.00
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163046461
3-[(3,4-dihydroxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 73409570
(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 11210543
(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]oxolan-2-one
CID 10853716
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
(3R,4R)-3-[[3-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 155531872
4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 90277082
3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 72957977
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255
(3R,4R)-3,4-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one
CID 11633104
(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 71574966
(3R,4S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 162900594

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of 4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one (CID 78201091) is 4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for 4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for 4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one is COc1cc(CC2COC(=O)C2Cc2cc(OC)c(OC)c(OC)c2)ccc1O.
What is the InChIKey of 4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one?
The InChIKey is NQDCTUUMEFECTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)7-15-12-29-22(24)16(15)8-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3.
What are the key properties of 4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one?
4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 402.44 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 78201091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).