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

C13H20O3 — CID 158426080

IUPAC(1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
SMILESC#C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1C(=CC)CC
InChIInChI=1S/C13H20O3/c1-6-9(7-2)11-12(10(14)8-3)16-13(4,5)15-11/h3,6,10-12,14H,7H2,1-2,4-5H3/t10-,11+,12-/m0/s1
InChIKeyXPMRZIHUTVVZBO-TUAOUCFPSA-N
MW224.30 g/mol
LogP1.86
Rot. Bonds3

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

(1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol (PubChem CID 158426080) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
PubChem CID158426080
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
SMILESC#C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1C(=CC)CC
InChIInChI=1S/C13H20O3/c1-6-9(7-2)11-12(10(14)8-3)16-13(4,5)15-11/h3,6,10-12,14H,7H2,1-2,4-5H3/t10-,11+,12-/m0/s1
InChIKeyXPMRZIHUTVVZBO-TUAOUCFPSA-N
XLogP1.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
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'}

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

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Launch Full Analysis

Related Compounds

Aspergillusol B
CID 139588572
(3aS,4R,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11063444
(3aS,4R,5S,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 134845908
(3aS,4S,5R,7aR)-2,2,7-Trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 134861204
(1R,2S,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol
CID 11679934
(1R,2R,5R)-4-butyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol
CID 15973876
(3aR,4R,5R,7aR)-4-methoxy-2,2-dimethyl-7-(7-methyl-3-methylideneoct-6-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
CID 72190644
1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)ethanol
CID 10058206
((4R,5S)-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,3-dioxolan-4-yl)methanol
CID 11217670
(3aR,6S,6aS)-4-methylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol
CID 15748490
(3aR,6S,6aS)-4-ethylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-ol
CID 15748491
(3aS,4R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 18666802

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
The IUPAC name of (1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol (CID 158426080) is (1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol.
What is the SMILES notation for (1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
The canonical SMILES for (1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol is C#C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1C(=CC)CC.
What is the InChIKey of (1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
The InChIKey is XPMRZIHUTVVZBO-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H20O3/c1-6-9(7-2)11-12(10(14)8-3)16-13(4,5)15-11/h3,6,10-12,14H,7H2,1-2,4-5H3/t10-,11+,12-/m0/s1.
What are the key properties of (1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
(1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol has a molecular weight of 224.30 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 (1S)-1-[(4S,5R)-2,2-dimethyl-5-pent-2-en-3-yl-1,3-dioxolan-4-yl]prop-2-yn-1-ol is sourced from PubChem (CID 158426080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).