[5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate

C29H47NO6 — CID 162825983

IUPAC[5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate
SMILESCCCCCC(O)CC(CCc1cc(CN2C(=O)CCC2CCCCC)c(O)c(OC)c1)OC(C)=O
InChIInChI=1S/C29H47NO6/c1-5-7-9-11-24-14-16-28(33)30(24)20-23-17-22(18-27(35-4)29(23)34)13-15-26(36-21(3)31)19-25(32)12-10-8-6-2/h17-18,24-26,32,34H,5-16,19-20H2,1-4H3
InChIKeyHOBUONUUGJYHIE-UHFFFAOYSA-N
MW505.70 g/mol
LogP5.67
Rot. Bonds17

About [5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate

[5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate (PubChem CID 162825983) has the molecular formula C29H47NO6 and a molecular weight of 505.70 g/mol. Its IUPAC name is [5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate.

Molecular Properties

Compound Name[5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate
PubChem CID162825983
Molecular FormulaC29H47NO6
Molecular Weight505.70 g/mol
Exact Mass505.34
IUPAC Name[5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate
SMILESCCCCCC(O)CC(CCc1cc(CN2C(=O)CCC2CCCCC)c(O)c(OC)c1)OC(C)=O
InChIInChI=1S/C29H47NO6/c1-5-7-9-11-24-14-16-28(33)30(24)20-23-17-22(18-27(35-4)29(23)34)13-15-26(36-21(3)31)19-25(32)12-10-8-6-2/h17-18,24-26,32,34H,5-16,19-20H2,1-4H3
InChIKeyHOBUONUUGJYHIE-UHFFFAOYSA-N
XLogP5.67
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
CID 162995410
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate
CID 162994100
[(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate
CID 163047992
[1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate
CID 163054103
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate
CID 163151908
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
4-[2-[(2R)-2-[(3R)-3-hydroxynonyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250449
acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
CID 71369465
[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
CID 162793650
[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
CID 102571606

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate?
The IUPAC name of [5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate (CID 162825983) is [5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate.
What is the SMILES notation for [5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate?
The canonical SMILES for [5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate is CCCCCC(O)CC(CCc1cc(CN2C(=O)CCC2CCCCC)c(O)c(OC)c1)OC(C)=O.
What is the InChIKey of [5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate?
The InChIKey is HOBUONUUGJYHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO6/c1-5-7-9-11-24-14-16-28(33)30(24)20-23-17-22(18-27(35-4)29(23)34)13-15-26(36-21(3)31)19-25(32)12-10-8-6-2/h17-18,24-26,32,34H,5-16,19-20H2,1-4H3.
What are the key properties of [5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate?
[5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate has a molecular weight of 505.70 g/mol, XLogP of 5.67, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate is sourced from PubChem (CID 162825983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).