[(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate

C31H48O5 — CID 10006193

IUPAC[(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate
SMILESC#CCC[C@@H](OC(=O)c1ccccc1)[C@H]1CC[C@H]([C@@H](CCCCCCCCCCCC)OCOC)O1
InChIInChI=1S/C31H48O5/c1-4-6-8-9-10-11-12-13-14-18-22-27(34-25-33-3)29-23-24-30(35-29)28(21-7-5-2)36-31(32)26-19-16-15-17-20-26/h2,15-17,19-20,27-30H,4,6-14,18,21-25H2,1,3H3/t27-,28-,29-,30-/m1/s1
InChIKeyICFMUDKHUZOJDE-SKKKGAJSSA-N
MW500.72 g/mol
LogP7.47
Rot. Bonds20

About [(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate

[(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate (PubChem CID 10006193) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is [(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate
PubChem CID10006193
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name[(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate
SMILESC#CCC[C@@H](OC(=O)c1ccccc1)[C@H]1CC[C@H]([C@@H](CCCCCCCCCCCC)OCOC)O1
InChIInChI=1S/C31H48O5/c1-4-6-8-9-10-11-12-13-14-18-22-27(34-25-33-3)29-23-24-30(35-29)28(21-7-5-2)36-31(32)26-19-16-15-17-20-26/h2,15-17,19-20,27-30H,4,6-14,18,21-25H2,1,3H3/t27-,28-,29-,30-/m1/s1
InChIKeyICFMUDKHUZOJDE-SKKKGAJSSA-N
XLogP7.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2R)-6-oxooxan-2-yl]undecyl] benzoate
CID 102055325
(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide
CID 11684536
[(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate
CID 11650555
(2R,5R)-2-[(1R)-1-(methoxymethoxy)undecyl]-5-[(2R,5S)-5-methyloxolan-2-yl]oxolane
CID 89207909
1-hydroxydecyl benzoate
CID 54112556
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
CID 139247490
[(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate
CID 10854198
2-[1-(methoxymethoxy)undecyl]oxolane
CID 87669321
decan-4-yl benzoate
CID 13141769
tert-butyl-[10-(methoxymethoxy)-10-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]deca-1,8-diyn-5-yl]oxy-dimethylsilane
CID 76585895
[(4R,5S,8R)-5,8-bis(methoxymethoxy)-8-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]-4-(phenylmethoxymethoxy)octoxy]-tert-butyl-dimethylsilane
CID 10652851
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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate?
The IUPAC name of [(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate (CID 10006193) is [(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate.
What is the SMILES notation for [(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate?
The canonical SMILES for [(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate is C#CCC[C@@H](OC(=O)c1ccccc1)[C@H]1CC[C@H]([C@@H](CCCCCCCCCCCC)OCOC)O1.
What is the InChIKey of [(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate?
The InChIKey is ICFMUDKHUZOJDE-SKKKGAJSSA-N. The full InChI is InChI=1S/C31H48O5/c1-4-6-8-9-10-11-12-13-14-18-22-27(34-25-33-3)29-23-24-30(35-29)28(21-7-5-2)36-31(32)26-19-16-15-17-20-26/h2,15-17,19-20,27-30H,4,6-14,18,21-25H2,1,3H3/t27-,28-,29-,30-/m1/s1.
What are the key properties of [(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate?
[(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate has a molecular weight of 500.72 g/mol, XLogP of 7.47, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate is sourced from PubChem (CID 10006193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).