tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate

C23H34O5 — CID 56957931

IUPACtert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate
SMILESCC#C[C@@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](C)[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C23H34O5/c1-8-9-16(2)22(27-15-18-10-12-19(26-7)13-11-18)17(3)20(24)14-21(25)28-23(4,5)6/h10-13,16-17,20,22,24H,14-15H2,1-7H3/t16-,17-,20-,22-/m1/s1
InChIKeyWJDIWMWVCJQASZ-ZFNVSSEQSA-N
MW390.52 g/mol
LogP3.97
Rot. Bonds9

About tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate

tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate (PubChem CID 56957931) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate.

Molecular Properties

Compound Nametert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate
PubChem CID56957931
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Nametert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate
SMILESCC#C[C@@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](C)[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C23H34O5/c1-8-9-16(2)22(27-15-18-10-12-19(26-7)13-11-18)17(3)20(24)14-21(25)28-23(4,5)6/h10-13,16-17,20,22,24H,14-15H2,1-7H3/t16-,17-,20-,22-/m1/s1
InChIKeyWJDIWMWVCJQASZ-ZFNVSSEQSA-N
XLogP3.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate with MolForge

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Related Compounds

tert-butyl (3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanoate
CID 11278776
(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol
CID 102590404
tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate
CID 141144688
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
(5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one
CID 11045443
tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate
CID 11826211
(4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate
CID 143775458
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
(1S)-1-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-en-1-ol
CID 140533860
tert-butyl 2-[(4-methoxyphenyl)methoxy]prop-2-enoate
CID 11380047
4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate
CID 161200562

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate?
The IUPAC name of tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate (CID 56957931) is tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate.
What is the SMILES notation for tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate?
The canonical SMILES for tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate is CC#C[C@@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](C)[C@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate?
The InChIKey is WJDIWMWVCJQASZ-ZFNVSSEQSA-N. The full InChI is InChI=1S/C23H34O5/c1-8-9-16(2)22(27-15-18-10-12-19(26-7)13-11-18)17(3)20(24)14-21(25)28-23(4,5)6/h10-13,16-17,20,22,24H,14-15H2,1-7H3/t16-,17-,20-,22-/m1/s1.
What are the key properties of tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate?
tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate has a molecular weight of 390.52 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate is sourced from PubChem (CID 56957931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).