(3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol

C15H20O3 — CID 58560681

IUPAC(3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
SMILESC=C[C@H](O)C#CC#CC[C@@H]1OC(C)(C)O[C@H]1CC
InChIInChI=1S/C15H20O3/c1-5-12(16)10-8-7-9-11-14-13(6-2)17-15(3,4)18-14/h5,12-14,16H,1,6,11H2,2-4H3/t12-,13-,14-/m0/s1
InChIKeyMJQCNCBKIXWSNP-IHRRRGAJSA-N
MW248.32 g/mol
LogP1.86
Rot. Bonds3

About (3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol

(3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol (PubChem CID 58560681) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol.

Molecular Properties

Compound Name(3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
PubChem CID58560681
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
SMILESC=C[C@H](O)C#CC#CC[C@@H]1OC(C)(C)O[C@H]1CC
InChIInChI=1S/C15H20O3/c1-5-12(16)10-8-7-9-11-14-13(6-2)17-15(3,4)18-14/h5,12-14,16H,1,6,11H2,2-4H3/t12-,13-,14-/m0/s1
InChIKeyMJQCNCBKIXWSNP-IHRRRGAJSA-N
XLogP1.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol?
The IUPAC name of (3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol (CID 58560681) is (3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol.
What is the SMILES notation for (3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol?
The canonical SMILES for (3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol is C=C[C@H](O)C#CC#CC[C@@H]1OC(C)(C)O[C@H]1CC.
What is the InChIKey of (3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol?
The InChIKey is MJQCNCBKIXWSNP-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-12(16)10-8-7-9-11-14-13(6-2)17-15(3,4)18-14/h5,12-14,16H,1,6,11H2,2-4H3/t12-,13-,14-/m0/s1.
What are the key properties of (3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol?
(3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol has a molecular weight of 248.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol is sourced from PubChem (CID 58560681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).