(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one

C31H46O4 — CID 162887606

IUPAC(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one
SMILESCCCCCc1ccccc1CCCCCCC[C@H](O)CC(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C31H46O4/c1-4-5-9-14-26-16-12-13-17-27(26)15-10-7-6-8-11-18-28(32)24-29(33)21-19-25-20-22-30(34-2)31(23-25)35-3/h12-13,16-17,20,22-23,28,32H,4-11,14-15,18-19,21,24H2,1-3H3/t28-/m0/s1
InChIKeyZQAZYUCESXTFBU-NDEPHWFRSA-N
MW482.71 g/mol
LogP7.27
Rot. Bonds19

About (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one

(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one (PubChem CID 162887606) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one.

Molecular Properties

Compound Name(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one
PubChem CID162887606
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one
SMILESCCCCCc1ccccc1CCCCCCC[C@H](O)CC(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C31H46O4/c1-4-5-9-14-26-16-12-13-17-27(26)15-10-7-6-8-11-18-28(32)24-29(33)21-19-25-20-22-30(34-2)31(23-25)35-3/h12-13,16-17,20,22-23,28,32H,4-11,14-15,18-19,21,24H2,1-3H3/t28-/m0/s1
InChIKeyZQAZYUCESXTFBU-NDEPHWFRSA-N
XLogP7.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one
CID 163102221
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
(5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one
CID 162896568
5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one
CID 163096577
1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one
CID 162959059
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
[2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate
CID 67875629
1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one
CID 163098453
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
10-(3,4-dimethoxyphenyl)-9-hydroxydecan-5-one
CID 101095743
(5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one
CID 162834669

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one?
The IUPAC name of (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one (CID 162887606) is (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one.
What is the SMILES notation for (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one?
The canonical SMILES for (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one is CCCCCc1ccccc1CCCCCCC[C@H](O)CC(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one?
The InChIKey is ZQAZYUCESXTFBU-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H46O4/c1-4-5-9-14-26-16-12-13-17-27(26)15-10-7-6-8-11-18-28(32)24-29(33)21-19-25-20-22-30(34-2)31(23-25)35-3/h12-13,16-17,20,22-23,28,32H,4-11,14-15,18-19,21,24H2,1-3H3/t28-/m0/s1.
What are the key properties of (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one?
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one has a molecular weight of 482.71 g/mol, XLogP of 7.27, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one is sourced from PubChem (CID 162887606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).