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

C11H18O3 — CID 11389993

IUPAC(2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol
SMILESC#CC[C@H](O)C[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C11H18O3/c1-5-6-9(12)7-10-8(2)13-11(3,4)14-10/h1,8-10,12H,6-7H2,2-4H3/t8-,9+,10-/m1/s1
InChIKeySXSZNUMBBSCICX-KXUCPTDWSA-N
MW198.26 g/mol
LogP1.30
Rot. Bonds3

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

(2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol (PubChem CID 11389993) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol
PubChem CID11389993
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol
SMILESC#CC[C@H](O)C[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C11H18O3/c1-5-6-9(12)7-10-8(2)13-11(3,4)14-10/h1,8-10,12H,6-7H2,2-4H3/t8-,9+,10-/m1/s1
InChIKeySXSZNUMBBSCICX-KXUCPTDWSA-N
XLogP1.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal
CID 130035759
(4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane
CID 12741636
(1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol
CID 15400258
1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 131098213
(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol
CID 10946196
[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]methanol
CID 10678820
(4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane
CID 102245349
[(4R,5S)-2,2-dimethyl-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methanol
CID 22887044
1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 14039904
(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11601660
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
(1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol
CID 102339676

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol?
The IUPAC name of (2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol (CID 11389993) is (2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol.
What is the SMILES notation for (2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol?
The canonical SMILES for (2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol is C#CC[C@H](O)C[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of (2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol?
The InChIKey is SXSZNUMBBSCICX-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-6-9(12)7-10-8(2)13-11(3,4)14-10/h1,8-10,12H,6-7H2,2-4H3/t8-,9+,10-/m1/s1.
What are the key properties of (2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol?
(2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol has a molecular weight of 198.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol is sourced from PubChem (CID 11389993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).