(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

C24H30O6 — CID 71574966

IUPAC(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
SMILESCCCCOc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C24H30O6/c1-4-5-10-29-22-13-17(6-8-20(22)25)12-19-18(15-30-24(19)26)11-16-7-9-21(27-2)23(14-16)28-3/h6-9,13-14,18-19,25H,4-5,10-12,15H2,1-3H3/t18-,19+/m0/s1
InChIKeyCDEQBQBLYAVJJW-RBUKOAKNSA-N
MW414.50 g/mol
LogP4.16
Rot. Bonds10

About (3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (PubChem CID 71574966) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
PubChem CID71574966
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
SMILESCCCCOc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C24H30O6/c1-4-5-10-29-22-13-17(6-8-20(22)25)12-19-18(15-30-24(19)26)11-16-7-9-21(27-2)23(14-16)28-3/h6-9,13-14,18-19,25H,4-5,10-12,15H2,1-3H3/t18-,19+/m0/s1
InChIKeyCDEQBQBLYAVJJW-RBUKOAKNSA-N
XLogP4.16
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate
CID 131742260
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252
(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 11210543
(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
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
4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163046461
(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]oxolan-2-one
CID 10853716
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]oxolan-2-one
CID 71714363
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid
CID 163066909

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (CID 71574966) is (3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is CCCCOc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O.
What is the InChIKey of (3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The InChIKey is CDEQBQBLYAVJJW-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H30O6/c1-4-5-10-29-22-13-17(6-8-20(22)25)12-19-18(15-30-24(19)26)11-16-7-9-21(27-2)23(14-16)28-3/h6-9,13-14,18-19,25H,4-5,10-12,15H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of (3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 414.50 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 71574966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).