[(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate

C19H26O6 — CID 142649466

IUPAC[(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate
SMILESCOc1ccc(CC(O)CC#CC(CC[C@H](O)CO)OC(C)=O)cc1
InChIInChI=1S/C19H26O6/c1-14(21)25-19(11-8-17(23)13-20)5-3-4-16(22)12-15-6-9-18(24-2)10-7-15/h6-7,9-10,16-17,19-20,22-23H,4,8,11-13H2,1-2H3/t16?,17-,19?/m0/s1
InChIKeyFSBHSFMLSYPKJQ-HFCFLWKCSA-N
MW350.41 g/mol
LogP1.06
Rot. Bonds9

About [(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate

[(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate (PubChem CID 142649466) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate.

Molecular Properties

Compound Name[(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate
PubChem CID142649466
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate
SMILESCOc1ccc(CC(O)CC#CC(CC[C@H](O)CO)OC(C)=O)cc1
InChIInChI=1S/C19H26O6/c1-14(21)25-19(11-8-17(23)13-20)5-3-4-16(22)12-15-6-9-18(24-2)10-7-15/h6-7,9-10,16-17,19-20,22-23H,4,8,11-13H2,1-2H3/t16?,17-,19?/m0/s1
InChIKeyFSBHSFMLSYPKJQ-HFCFLWKCSA-N
XLogP1.06
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol
CID 114190155
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
1-(4-methoxyphenyl)non-4-yn-2-ol
CID 15536527
1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate
CID 102441448
1-(4-methoxyphenyl)pentan-2-ol
CID 61375325
1-amino-3-(4-methoxyphenyl)propan-2-ol;hydrochloride
CID 67019748
1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-2-ol
CID 61375521
(2R,5S)-5-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 24938597
(2R)-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 44629947
(2S)-1-methoxy-3-(4-methoxyphenyl)propan-2-ol
CID 101107331
1-(4-methoxyphenyl)hexan-2-ol
CID 62608607
2-[(4-methoxyphenyl)methyl]propane-1,3-diol
CID 11008852

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate?
The IUPAC name of [(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate (CID 142649466) is [(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate.
What is the SMILES notation for [(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate?
The canonical SMILES for [(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate is COc1ccc(CC(O)CC#CC(CC[C@H](O)CO)OC(C)=O)cc1.
What is the InChIKey of [(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate?
The InChIKey is FSBHSFMLSYPKJQ-HFCFLWKCSA-N. The full InChI is InChI=1S/C19H26O6/c1-14(21)25-19(11-8-17(23)13-20)5-3-4-16(22)12-15-6-9-18(24-2)10-7-15/h6-7,9-10,16-17,19-20,22-23H,4,8,11-13H2,1-2H3/t16?,17-,19?/m0/s1.
What are the key properties of [(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate?
[(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate has a molecular weight of 350.41 g/mol, XLogP of 1.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate is sourced from PubChem (CID 142649466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).