(E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol

C14H24O2Si — CID 101268554

IUPAC(E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol
SMILESC[C@@](O)(C#C[Si](C)(C)C)C[C@@H](O)/C=C/C1CC1
InChIInChI=1S/C14H24O2Si/c1-14(16,9-10-17(2,3)4)11-13(15)8-7-12-5-6-12/h7-8,12-13,15-16H,5-6,11H2,1-4H3/b8-7+/t13-,14+/m0/s1
InChIKeyRBBZMFGMFGDESW-JYASZMECSA-N
MW252.43 g/mol
LogP2.34
Rot. Bonds4

About (E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol

(E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol (PubChem CID 101268554) has the molecular formula C14H24O2Si and a molecular weight of 252.43 g/mol. Its IUPAC name is (E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol.

Molecular Properties

Compound Name(E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol
PubChem CID101268554
Molecular FormulaC14H24O2Si
Molecular Weight252.43 g/mol
Exact Mass252.15
IUPAC Name(E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol
SMILESC[C@@](O)(C#C[Si](C)(C)C)C[C@@H](O)/C=C/C1CC1
InChIInChI=1S/C14H24O2Si/c1-14(16,9-10-17(2,3)4)11-13(15)8-7-12-5-6-12/h7-8,12-13,15-16H,5-6,11H2,1-4H3/b8-7+/t13-,14+/m0/s1
InChIKeyRBBZMFGMFGDESW-JYASZMECSA-N
XLogP2.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol?
The IUPAC name of (E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol (CID 101268554) is (E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol.
What is the SMILES notation for (E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol?
The canonical SMILES for (E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol is C[C@@](O)(C#C[Si](C)(C)C)C[C@@H](O)/C=C/C1CC1.
What is the InChIKey of (E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol?
The InChIKey is RBBZMFGMFGDESW-JYASZMECSA-N. The full InChI is InChI=1S/C14H24O2Si/c1-14(16,9-10-17(2,3)4)11-13(15)8-7-12-5-6-12/h7-8,12-13,15-16H,5-6,11H2,1-4H3/b8-7+/t13-,14+/m0/s1.
What are the key properties of (E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol?
(E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol has a molecular weight of 252.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-1-cyclopropyl-5-methyl-7-trimethylsilylhept-1-en-6-yne-3,5-diol is sourced from PubChem (CID 101268554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).