(1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol

C16H28O5 — CID 102339676

IUPAC(1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol
SMILESC#CC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CCCC)OCOC
InChIInChI=1S/C16H28O5/c1-6-8-10-13(19-11-18-5)15-14(12(17)9-7-2)20-16(3,4)21-15/h2,12-15,17H,6,8-11H2,1,3-5H3/t12-,13+,14-,15-/m1/s1
InChIKeyOKRKTANAFAQDFT-LXTVHRRPSA-N
MW300.39 g/mol
LogP2.07
Rot. Bonds9

About (1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol

(1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol (PubChem CID 102339676) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is (1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name(1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol
PubChem CID102339676
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name(1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol
SMILESC#CC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CCCC)OCOC
InChIInChI=1S/C16H28O5/c1-6-8-10-13(19-11-18-5)15-14(12(17)9-7-2)20-16(3,4)21-15/h2,12-15,17H,6,8-11H2,1,3-5H3/t12-,13+,14-,15-/m1/s1
InChIKeyOKRKTANAFAQDFT-LXTVHRRPSA-N
XLogP2.07
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate
CID 10741295
[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate
CID 10574673
tert-butyl (2S,5R)-2-[(1S)-1-hydroxybut-3-ynyl]-5-[(1R)-1-(methoxymethoxy)tridecyl]pyrrolidine-1-carboxylate
CID 122231661
1-[5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol
CID 18740051
[(2R,3S)-3-[(1S)-1-(methoxymethoxy)pentadecyl]oxiran-2-yl]methanol
CID 102185892
(1R)-1-[(4R,5R)-5-[(1R)-1,2-di(tetradecoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 11227327
(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
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
(1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 10917907
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 100939734
(1R)-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)nonadecan-1-ol
CID 69074201

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol?
The IUPAC name of (1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol (CID 102339676) is (1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol.
What is the SMILES notation for (1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol?
The canonical SMILES for (1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol is C#CC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CCCC)OCOC.
What is the InChIKey of (1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol?
The InChIKey is OKRKTANAFAQDFT-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H28O5/c1-6-8-10-13(19-11-18-5)15-14(12(17)9-7-2)20-16(3,4)21-15/h2,12-15,17H,6,8-11H2,1,3-5H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of (1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol?
(1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol has a molecular weight of 300.39 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol is sourced from PubChem (CID 102339676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).