(3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol

C31H38O5 — CID 164671707

IUPAC(3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol
SMILESC=C(c1ccc(OC)cc1)[C@@H](C[C@H](O)CCCCOCc1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H38O5/c1-23(25-13-16-28(33-2)17-14-25)29(26-15-18-30(34-3)31(20-26)35-4)21-27(32)12-8-9-19-36-22-24-10-6-5-7-11-24/h5-7,10-11,13-18,20,27,29,32H,1,8-9,12,19,21-22H2,2-4H3/t27-,29-/m1/s1
InChIKeyJFFNGQMBRNDTLJ-XRKRLSELSA-N
MW490.64 g/mol
LogP6.65
Rot. Bonds15

About (3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol

(3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol (PubChem CID 164671707) has the molecular formula C31H38O5 and a molecular weight of 490.64 g/mol. Its IUPAC name is (3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol.

Molecular Properties

Compound Name(3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol
PubChem CID164671707
Molecular FormulaC31H38O5
Molecular Weight490.64 g/mol
Exact Mass490.27
IUPAC Name(3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol
SMILESC=C(c1ccc(OC)cc1)[C@@H](C[C@H](O)CCCCOCc1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H38O5/c1-23(25-13-16-28(33-2)17-14-25)29(26-15-18-30(34-3)31(20-26)35-4)21-27(32)12-8-9-19-36-22-24-10-6-5-7-11-24/h5-7,10-11,13-18,20,27,29,32H,1,8-9,12,19,21-22H2,2-4H3/t27-,29-/m1/s1
InChIKeyJFFNGQMBRNDTLJ-XRKRLSELSA-N
XLogP6.65
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol 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

(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutan-1-amine
CID 58945877
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal
CID 101441687
1-(4-methoxyphenoxy)-6-[(4-methoxyphenyl)methoxy]hexan-2-ol
CID 10970441
(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322
(3R,4R,5S,6R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethyl-10-phenylmethoxydec-1-en-4-ol
CID 101054913
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
azane;(1R)-1-(4-methoxyphenyl)-3-phenylmethoxypropan-1-amine
CID 69422231

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol?
The IUPAC name of (3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol (CID 164671707) is (3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol.
What is the SMILES notation for (3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol?
The canonical SMILES for (3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol is C=C(c1ccc(OC)cc1)[C@@H](C[C@H](O)CCCCOCc1ccccc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of (3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol?
The InChIKey is JFFNGQMBRNDTLJ-XRKRLSELSA-N. The full InChI is InChI=1S/C31H38O5/c1-23(25-13-16-28(33-2)17-14-25)29(26-15-18-30(34-3)31(20-26)35-4)21-27(32)12-8-9-19-36-22-24-10-6-5-7-11-24/h5-7,10-11,13-18,20,27,29,32H,1,8-9,12,19,21-22H2,2-4H3/t27-,29-/m1/s1.
What are the key properties of (3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol?
(3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol has a molecular weight of 490.64 g/mol, XLogP of 6.65, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-9-phenylmethoxynon-1-en-5-ol is sourced from PubChem (CID 164671707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).