(3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol

C10H18O2Si — CID 102124553

IUPAC(3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol
SMILESC=CC[C@H](O)[C@@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C10H18O2Si/c1-5-6-9(11)10(12)7-8-13(2,3)4/h5,9-12H,1,6H2,2-4H3/t9-,10-/m0/s1
InChIKeyARJYPNQFAYUSGX-UWVGGRQHSA-N
MW198.34 g/mol
LogP1.17
Rot. Bonds3

About (3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol

(3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol (PubChem CID 102124553) has the molecular formula C10H18O2Si and a molecular weight of 198.34 g/mol. Its IUPAC name is (3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol
PubChem CID102124553
Molecular FormulaC10H18O2Si
Molecular Weight198.34 g/mol
Exact Mass198.11
IUPAC Name(3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol
SMILESC=CC[C@H](O)[C@@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C10H18O2Si/c1-5-6-9(11)10(12)7-8-13(2,3)4/h5,9-12H,1,6H2,2-4H3/t9-,10-/m0/s1
InChIKeyARJYPNQFAYUSGX-UWVGGRQHSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-trimethylsilyloct-7-en-1-yn-3-ol
CID 102063168
(2R,3R)-2-methyl-5-trimethylsilylpent-4-yne-1,3-diol
CID 130659352
1-trimethylsilylbut-3-en-1-ol
CID 130152388
(3S)-1-trimethylsilylhept-1-yn-3-ol
CID 12623486
3-methylhept-6-ene-2,4-diol
CID 66895376
(2R)-2-methylhex-5-ene-1,3-diol
CID 130652300
(4S)-1-trimethylsilyldec-9-en-1-yn-4-ol
CID 11736254
(2R)-1,1-dimethoxypent-4-en-2-ol
CID 102353171
1-trimethylsilylnona-1,7-diyn-3-ol
CID 121009157
(3R)-4-methyl-1-trimethylsilylpent-1-yn-3-ol;4-methyl-1-trimethylsilylpent-1-yn-3-one
CID 159188451
(3R)-1-trimethylsilylpentadec-1-yn-3-ol
CID 10946406
(3S)-1-trimethylsilylpentadec-1-yn-3-ol
CID 11449349

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol?
The IUPAC name of (3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol (CID 102124553) is (3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol.
What is the SMILES notation for (3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol?
The canonical SMILES for (3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol is C=CC[C@H](O)[C@@H](O)C#C[Si](C)(C)C.
What is the InChIKey of (3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol?
The InChIKey is ARJYPNQFAYUSGX-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H18O2Si/c1-5-6-9(11)10(12)7-8-13(2,3)4/h5,9-12H,1,6H2,2-4H3/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol?
(3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol has a molecular weight of 198.34 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-trimethylsilylhept-6-en-1-yne-3,4-diol is sourced from PubChem (CID 102124553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).