1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol

C27H48O5 — CID 100939736

IUPAC1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol
SMILESC#CC(O)[C@@H]1CCC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCC)OCOC)O2)O1
InChIInChI=1S/C27H48O5/c1-4-6-7-8-9-10-11-12-13-14-16-24(30-21-29-3)26-19-20-27(32-26)25-18-15-17-23(31-25)22(28)5-2/h2,22-28H,4,6-21H2,1,3H3/t22?,23-,24+,25+,26+,27+/m0/s1
InChIKeyBUKJKRJVJHRZOT-OUPOPRJGSA-N
MW452.68 g/mol
LogP5.77
Rot. Bonds17

About 1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol

1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol (PubChem CID 100939736) has the molecular formula C27H48O5 and a molecular weight of 452.68 g/mol. Its IUPAC name is 1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol
PubChem CID100939736
Molecular FormulaC27H48O5
Molecular Weight452.68 g/mol
Exact Mass452.35
IUPAC Name1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol
SMILESC#CC(O)[C@@H]1CCC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCC)OCOC)O2)O1
InChIInChI=1S/C27H48O5/c1-4-6-7-8-9-10-11-12-13-14-16-24(30-21-29-3)26-19-20-27(32-26)25-18-15-17-23(31-25)22(28)5-2/h2,22-28H,4,6-21H2,1,3H3/t22?,23-,24+,25+,26+,27+/m0/s1
InChIKeyBUKJKRJVJHRZOT-OUPOPRJGSA-N
XLogP5.77
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 55.77
H-Bond Donors ≤ 51
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

2-(3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy)-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol
CID 17754184
(2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol
CID 71653724
(2S,3R,4S,5R,6R)-6-(4-dodecoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol
CID 71653880
D-Araf(a1-6)Glc(b)-O-octyl
CID 10670013
5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-6-methyl-2-octoxy-tetrahydropyran-3,4-diol
CID 480943
4-(5-Ethynyl-2,2-dimethyl-[1,3]dioxolan-4-yl)-2,2-dimethyl-[1,3]dioxan-5-ol
CID 362806
6-Hexadecanol, 5-(methoxymethoxy)-1-[(tetrahydro-2H-pyran-2-yl)oxy]-, (5R,6S)-
CID 16006998
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-(dodecoxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 9827690
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(octadecoxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 9894835
Tetrahydro-6-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2H-pyran-2-ol
CID 21494654
Dodecylsucrose
CID 129669476
Decylsucrose
CID 129674748

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol?
The IUPAC name of 1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol (CID 100939736) is 1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol is C#CC(O)[C@@H]1CCC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCC)OCOC)O2)O1.
What is the InChIKey of 1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol?
The InChIKey is BUKJKRJVJHRZOT-OUPOPRJGSA-N. The full InChI is InChI=1S/C27H48O5/c1-4-6-7-8-9-10-11-12-13-14-16-24(30-21-29-3)26-19-20-27(32-26)25-18-15-17-23(31-25)22(28)5-2/h2,22-28H,4,6-21H2,1,3H3/t22?,23-,24+,25+,26+,27+/m0/s1.
What are the key properties of 1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol?
1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol has a molecular weight of 452.68 g/mol, XLogP of 5.77, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 100939736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).