(2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol

C18H36O2Si — CID 11645298

IUPAC(2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol
SMILESC#C[C@H](O)[C@](CO)(CCCCCCC)[Si](CC)(CC)CC
InChIInChI=1S/C18H36O2Si/c1-6-11-12-13-14-15-18(16-19,17(20)7-2)21(8-3,9-4)10-5/h2,17,19-20H,6,8-16H2,1,3-5H3/t17-,18+/m0/s1
InChIKeyHMOKMOWROLDWKE-ZWKOTPCHSA-N
MW312.57 g/mol
LogP4.58
Rot. Bonds12

About (2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol

(2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol (PubChem CID 11645298) has the molecular formula C18H36O2Si and a molecular weight of 312.57 g/mol. Its IUPAC name is (2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol
PubChem CID11645298
Molecular FormulaC18H36O2Si
Molecular Weight312.57 g/mol
Exact Mass312.25
IUPAC Name(2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol
SMILESC#C[C@H](O)[C@](CO)(CCCCCCC)[Si](CC)(CC)CC
InChIInChI=1S/C18H36O2Si/c1-6-11-12-13-14-15-18(16-19,17(20)7-2)21(8-3,9-4)10-5/h2,17,19-20H,6,8-16H2,1,3-5H3/t17-,18+/m0/s1
InChIKeyHMOKMOWROLDWKE-ZWKOTPCHSA-N
XLogP4.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-methyl-1-trimethylsilyldec-1-yn-4-ol
CID 10657710
(4R,6R,8S,10S)-8-methoxy-6-methyl-1-trimethylsilyltridec-1-yne-4,10-diol
CID 44477845
4-[Tert-butyl(dimethyl)silyl]peroxy-4-methylicosan-2-ol
CID 73036484
17-Methyl-1-trimethylsilylpentacos-1-yn-3-ol
CID 91252750
1-[Tert-butyl(dimethyl)silyl]dodec-1-yn-4-ol
CID 101261967
(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-ol
CID 102055795
(3S,4R)-2-methyl-4-(2-trimethylsilylethynyl)undecan-3-ol
CID 102080041
(3s,4s)-3-[t-Butyl(dimethyl)silyloxy]-4-methyldecan-1-ol
CID 129747570
(2r,14r)-2-Hydroxy-14-(t-butyldimethylsilyloxy)-8-heptadecyne
CID 129866121
(14r)-2-Hydroxy-14-(t-butyldimethylsilyloxy)-8-heptadecyne
CID 129866468
(2S,13R)-13-[tert-butyl(dimethyl)silyl]oxyhexadec-14-yn-2-ol
CID 134846117
(4R)-3,3-dimethyl-1-trimethylsilyldodec-1-yn-4-ol
CID 134967846

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol?
The IUPAC name of (2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol (CID 11645298) is (2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol.
What is the SMILES notation for (2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol?
The canonical SMILES for (2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol is C#C[C@H](O)[C@](CO)(CCCCCCC)[Si](CC)(CC)CC.
What is the InChIKey of (2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol?
The InChIKey is HMOKMOWROLDWKE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H36O2Si/c1-6-11-12-13-14-15-18(16-19,17(20)7-2)21(8-3,9-4)10-5/h2,17,19-20H,6,8-16H2,1,3-5H3/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol?
(2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol has a molecular weight of 312.57 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-heptyl-2-triethylsilylpent-4-yne-1,3-diol is sourced from PubChem (CID 11645298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).