(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

C51H84O7 — CID 158069817

IUPAC(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
SMILESCCCCCCC#CCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CC.CCCCCCC#CCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CC)OC(=O)c1ccccc1
InChIInChI=1S/C29H44O4.C22H40O3/c1-5-7-8-9-10-11-12-13-14-15-16-20-23-26-27(33-29(3,4)32-26)25(6-2)31-28(30)24-21-18-17-19-22-24;1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19(23)6-2)25-22(3,4)24-20/h17-19,21-22,25-27H,5-10,13-16,20,23H2,1-4H3;19-21,23H,5-10,13-18H2,1-4H3/t25-,26+,27-;19-,20+,21-/m00/s1
InChIKeyFLROJMSVIZNODZ-QTKIOWJTSA-N
MW809.23 g/mol
LogP13.05
Rot. Bonds26

About (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

(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 (PubChem CID 158069817) has the molecular formula C51H84O7 and a molecular weight of 809.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158069817
Molecular FormulaC51H84O7
Molecular Weight809.23 g/mol
Exact Mass808.62
IUPAC Name(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
SMILESCCCCCCC#CCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CC.CCCCCCC#CCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CC)OC(=O)c1ccccc1
InChIInChI=1S/C29H44O4.C22H40O3/c1-5-7-8-9-10-11-12-13-14-15-16-20-23-26-27(33-29(3,4)32-26)25(6-2)31-28(30)24-21-18-17-19-22-24;1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19(23)6-2)25-22(3,4)24-20/h17-19,21-22,25-27H,5-10,13-16,20,23H2,1-4H3;19-21,23H,5-10,13-18H2,1-4H3/t25-,26+,27-;19-,20+,21-/m00/s1
InChIKeyFLROJMSVIZNODZ-QTKIOWJTSA-N
XLogP13.05
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.23
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 58429845
(1R)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 140502477
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 53230771
1-hydroxydecyl benzoate
CID 54112556
methyl (2R)-2-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 53232195
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone
CID 101010065
[(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 56970325
[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate
CID 123567766
2-(3-tetradecyloxiran-2-yl)ethyl benzoate
CID 101321661
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651

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]propan-1-ol;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]propyl] benzoate?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCC#CCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CC.CCCCCCC#CCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CC)OC(=O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is FLROJMSVIZNODZ-QTKIOWJTSA-N. The full InChI is InChI=1S/C29H44O4.C22H40O3/c1-5-7-8-9-10-11-12-13-14-15-16-20-23-26-27(33-29(3,4)32-26)25(6-2)31-28(30)24-21-18-17-19-22-24;1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19(23)6-2)25-22(3,4)24-20/h17-19,21-22,25-27H,5-10,13-16,20,23H2,1-4H3;19-21,23H,5-10,13-18H2,1-4H3/t25-,26+,27-;19-,20+,21-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 809.23 g/mol, XLogP of 13.05, 26 rotatable bonds, 1 hydrogen bond donors, and 7 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]propan-1-ol;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]propyl] benzoate is sourced from PubChem (CID 158069817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).