[(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone

C22H24O5 — CID 71608170

IUPAC[(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone
SMILESCOc1cc(C(=O)[C@H]2COC[C@@H]2C(=O)c2ccc(C(C)C)cc2)ccc1O
InChIInChI=1S/C22H24O5/c1-13(2)14-4-6-15(7-5-14)21(24)17-11-27-12-18(17)22(25)16-8-9-19(23)20(10-16)26-3/h4-10,13,17-18,23H,11-12H2,1-3H3/t17-,18-/m0/s1
InChIKeyNRPTWIRFLRZDIT-ROUUACIJSA-N
MW368.43 g/mol
LogP3.85
Rot. Bonds6

About [(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone

[(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 71608170) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is [(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone
PubChem CID71608170
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name[(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone
SMILESCOc1cc(C(=O)[C@H]2COC[C@@H]2C(=O)c2ccc(C(C)C)cc2)ccc1O
InChIInChI=1S/C22H24O5/c1-13(2)14-4-6-15(7-5-14)21(24)17-11-27-12-18(17)22(25)16-8-9-19(23)20(10-16)26-3/h4-10,13,17-18,23H,11-12H2,1-3H3/t17-,18-/m0/s1
InChIKeyNRPTWIRFLRZDIT-ROUUACIJSA-N
XLogP3.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one
CID 45268130
1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 86575310
(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 95423197
2-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 175204394
2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 170987993
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one
CID 162941342
2-(4-methoxy-3-propan-2-ylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918505
2-methoxy-4-[1-(3-methylmorpholin-4-yl)ethyl]phenol
CID 82977456
3,4-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 17328593
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone (CID 71608170) is [(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone is COc1cc(C(=O)[C@H]2COC[C@@H]2C(=O)c2ccc(C(C)C)cc2)ccc1O.
What is the InChIKey of [(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is NRPTWIRFLRZDIT-ROUUACIJSA-N. The full InChI is InChI=1S/C22H24O5/c1-13(2)14-4-6-15(7-5-14)21(24)17-11-27-12-18(17)22(25)16-8-9-19(23)20(10-16)26-3/h4-10,13,17-18,23H,11-12H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of [(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone?
[(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 368.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)oxolan-3-yl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 71608170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).