(1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

C10H14O3 — CID 102451936

IUPAC(1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESC#C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)C=C
InChIInChI=1S/C10H14O3/c1-5-7(11)9-8(6-2)12-10(3,4)13-9/h2,5,7-9,11H,1H2,3-4H3/t7-,8+,9-/m0/s1
InChIKeyMHYUIOJLSLWDAN-YIZRAAEISA-N
MW182.22 g/mol
LogP0.69
Rot. Bonds2

About (1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

(1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (PubChem CID 102451936) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
PubChem CID102451936
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESC#C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)C=C
InChIInChI=1S/C10H14O3/c1-5-7(11)9-8(6-2)12-10(3,4)13-9/h2,5,7-9,11H,1H2,3-4H3/t7-,8+,9-/m0/s1
InChIKeyMHYUIOJLSLWDAN-YIZRAAEISA-N
XLogP0.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.69
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'}

Analyze (1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5S)-(2,2-Dimethyl-5-vinyl-1,3-dioxolan-4-YL)methan-1-OL
CID 11051924
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 11321231
2,2-Dimethyl-alpha-2-propenyl-1,3-dioxolane-4-methanol
CID 12641532
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10583056
[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 10607289
1-((S)-2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 10419437
1-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 10920779
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 10920969
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 11229054
[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 11240632
[(4R,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 12190813
1,2-Dideoxy-4,5-O-(1-methylethylidene)pent-1-enitol
CID 13723233

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The IUPAC name of (1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (CID 102451936) is (1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.
What is the SMILES notation for (1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The canonical SMILES for (1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is C#C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)C=C.
What is the InChIKey of (1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The InChIKey is MHYUIOJLSLWDAN-YIZRAAEISA-N. The full InChI is InChI=1S/C10H14O3/c1-5-7(11)9-8(6-2)12-10(3,4)13-9/h2,5,7-9,11H,1H2,3-4H3/t7-,8+,9-/m0/s1.
What are the key properties of (1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
(1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol has a molecular weight of 182.22 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is sourced from PubChem (CID 102451936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).