(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol

C21H38O4 — CID 58429845

IUPAC(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCCCCCCC#CCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CO
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(18(23)17-22)25-21(2,3)24-19/h18-20,22-23H,4-8,11-17H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyXLBBEDQLOQYKHQ-ZCNNSNEGSA-N
MW354.53 g/mol
LogP4.17
Rot. Bonds12

About (1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol

(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol (PubChem CID 58429845) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol
PubChem CID58429845
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCCCCCCC#CCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CO
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(18(23)17-22)25-21(2,3)24-19/h18-20,22-23H,4-8,11-17H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyXLBBEDQLOQYKHQ-ZCNNSNEGSA-N
XLogP4.17
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 18658029
(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 53230771
(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]propan-1-ol;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]propyl] benzoate
CID 158069817
(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol
CID 58962259
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
methyl (2R)-2-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 53232195
(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
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 53230768
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
(1R)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 140502477
2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide
CID 71812943

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol (CID 58429845) is (1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol is CCCCCCC#CCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CO.
What is the InChIKey of (1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The InChIKey is XLBBEDQLOQYKHQ-ZCNNSNEGSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(18(23)17-22)25-21(2,3)24-19/h18-20,22-23H,4-8,11-17H2,1-3H3/t18-,19+,20-/m0/s1.
What are the key properties of (1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol has a molecular weight of 354.53 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol is sourced from PubChem (CID 58429845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).