(2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol

C29H42O6 — CID 72945076

IUPAC(2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol
SMILESCC[C@H](C[C@@H]1C[C@H](O)C(C)(C)[C@H](CCOCc2ccc(OC)cc2)O1)OCc1ccc(OC)cc1
InChIInChI=1S/C29H42O6/c1-6-23(34-20-22-9-13-25(32-5)14-10-22)17-26-18-27(30)29(2,3)28(35-26)15-16-33-19-21-7-11-24(31-4)12-8-21/h7-14,23,26-28,30H,6,15-20H2,1-5H3/t23-,26-,27+,28+/m1/s1
InChIKeyWDYWTJWNGWGYCS-BVCVKUKASA-N
MW486.65 g/mol
LogP5.54
Rot. Bonds13

About (2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol

(2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol (PubChem CID 72945076) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is (2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol
PubChem CID72945076
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name(2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol
SMILESCC[C@H](C[C@@H]1C[C@H](O)C(C)(C)[C@H](CCOCc2ccc(OC)cc2)O1)OCc1ccc(OC)cc1
InChIInChI=1S/C29H42O6/c1-6-23(34-20-22-9-13-25(32-5)14-10-22)17-26-18-27(30)29(2,3)28(35-26)15-16-33-19-21-7-11-24(31-4)12-8-21/h7-14,23,26-28,30H,6,15-20H2,1-5H3/t23-,26-,27+,28+/m1/s1
InChIKeyWDYWTJWNGWGYCS-BVCVKUKASA-N
XLogP5.54
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane
CID 71606164
(2R,4S,6R)-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-[(E)-2-phenylethenyl]oxan-4-ol
CID 138967268
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
2-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 146450943
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
methyl (2R,3S,5R)-3-hydroxy-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolane-2-carboxylate
CID 101373892
[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
CID 11053700
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
(1S)-1-[(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]ethanol
CID 11149422
[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate
CID 102590695
(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane
CID 102400251
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol?
The IUPAC name of (2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol (CID 72945076) is (2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol.
What is the SMILES notation for (2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol?
The canonical SMILES for (2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol is CC[C@H](C[C@@H]1C[C@H](O)C(C)(C)[C@H](CCOCc2ccc(OC)cc2)O1)OCc1ccc(OC)cc1.
What is the InChIKey of (2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol?
The InChIKey is WDYWTJWNGWGYCS-BVCVKUKASA-N. The full InChI is InChI=1S/C29H42O6/c1-6-23(34-20-22-9-13-25(32-5)14-10-22)17-26-18-27(30)29(2,3)28(35-26)15-16-33-19-21-7-11-24(31-4)12-8-21/h7-14,23,26-28,30H,6,15-20H2,1-5H3/t23-,26-,27+,28+/m1/s1.
What are the key properties of (2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol?
(2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol has a molecular weight of 486.65 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol is sourced from PubChem (CID 72945076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).