(5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one

C27H38O5 — CID 162896568

IUPAC(5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one
SMILESCOc1ccc(CCC(=O)C[C@@H](O)CCCC[C@H](CO)CCc2ccccc2)cc1OC
InChIInChI=1S/C27H38O5/c1-31-26-17-15-22(18-27(26)32-2)14-16-25(30)19-24(29)11-7-6-10-23(20-28)13-12-21-8-4-3-5-9-21/h3-5,8-9,15,17-18,23-24,28-29H,6-7,10-14,16,19-20H2,1-2H3/t23-,24-/m0/s1
InChIKeyZXRVDRAGECDIJL-ZEQRLZLVSA-N
MW442.60 g/mol
LogP4.76
Rot. Bonds16

About (5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one

(5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one (PubChem CID 162896568) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is (5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one.

Molecular Properties

Compound Name(5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one
PubChem CID162896568
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name(5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one
SMILESCOc1ccc(CCC(=O)C[C@@H](O)CCCC[C@H](CO)CCc2ccccc2)cc1OC
InChIInChI=1S/C27H38O5/c1-31-26-17-15-22(18-27(26)32-2)14-16-25(30)19-24(29)11-7-6-10-23(20-28)13-12-21-8-4-3-5-9-21/h3-5,8-9,15,17-18,23-24,28-29H,6-7,10-14,16,19-20H2,1-2H3/t23-,24-/m0/s1
InChIKeyZXRVDRAGECDIJL-ZEQRLZLVSA-N
XLogP4.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one
CID 163096577
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one
CID 162887606
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
(5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one
CID 162826866
(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
1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one
CID 163098453
2-(3-phenylpropyl)-5-(3,4,5-trimethoxyphenyl)pentan-1-ol
CID 22640074
(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-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
(5R)-5-hydroxy-1-[4-hydroxy-3-(3-phenylpropoxy)phenyl]octan-3-one
CID 163100079
(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
CID 69351156
(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,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one?
The IUPAC name of (5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one (CID 162896568) is (5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one.
What is the SMILES notation for (5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one?
The canonical SMILES for (5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one is COc1ccc(CCC(=O)C[C@@H](O)CCCC[C@H](CO)CCc2ccccc2)cc1OC.
What is the InChIKey of (5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one?
The InChIKey is ZXRVDRAGECDIJL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H38O5/c1-31-26-17-15-22(18-27(26)32-2)14-16-25(30)19-24(29)11-7-6-10-23(20-28)13-12-21-8-4-3-5-9-21/h3-5,8-9,15,17-18,23-24,28-29H,6-7,10-14,16,19-20H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of (5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one?
(5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one has a molecular weight of 442.60 g/mol, XLogP of 4.76, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one is sourced from PubChem (CID 162896568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).