methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol

C25H36O9 — CID 157377235

IUPACmethyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2O[C@H]23)O1.OCC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2O[C@H]23)O1
InChIInChI=1S/C13H18O5.C12H18O4/c1-15-11(14)4-7-2-3-10-13(18-7)5-8(16-10)12-9(6-13)17-12;13-4-3-7-1-2-10-12(16-7)5-8(14-10)11-9(6-12)15-11/h7-10,12H,2-6H2,1H3;7-11,13H,1-6H2/t7-,8-,9-,10+,12+,13-;7-,8-,9-,10+,11+,12-/m11/s1
InChIKeyBKLPHIDFHWVPKC-UEYNBJHGSA-N
MW480.55 g/mol
LogP1.41
Rot. Bonds4

About methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol

methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol (PubChem CID 157377235) has the molecular formula C25H36O9 and a molecular weight of 480.55 g/mol. Its IUPAC name is methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol.

Molecular Properties

Compound Namemethyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
PubChem CID157377235
Molecular FormulaC25H36O9
Molecular Weight480.55 g/mol
Exact Mass480.24
IUPAC Namemethyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2O[C@H]23)O1.OCC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2O[C@H]23)O1
InChIInChI=1S/C13H18O5.C12H18O4/c1-15-11(14)4-7-2-3-10-13(18-7)5-8(16-10)12-9(6-13)17-12;13-4-3-7-1-2-10-12(16-7)5-8(14-10)11-9(6-12)15-11/h7-10,12H,2-6H2,1H3;7-11,13H,1-6H2/t7-,8-,9-,10+,12+,13-;7-,8-,9-,10+,11+,12-/m11/s1
InChIKeyBKLPHIDFHWVPKC-UEYNBJHGSA-N
XLogP1.41
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol with MolForge

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Related Compounds

2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
CID 88566895
methyl 2-[(3R,7S,8R,10S,13R)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]acetate
CID 135242645
methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate
CID 135242532
1-[(1S,3R,6S,8R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one
CID 134238063
1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one
CID 122434780
methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate
CID 23281224
(1S,3S,6S,8S,10R)-9,10-dimethyl-3-propyl-2,7-dioxatricyclo[6.3.1.01,6]dodecane
CID 58077834
2-[(3R)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]ethanol;ethane;methanol
CID 143786728
[(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 139377396
[(3R,6S,8R,9S,10S)-10-bromo-3-(2-isocyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 140685395
2-(2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl)ethanol;molecular hydrogen
CID 143150642
methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
CID 160684160

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol?
The IUPAC name of methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol (CID 157377235) is methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol.
What is the SMILES notation for methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol?
The canonical SMILES for methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol is COC(=O)C[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2O[C@H]23)O1.OCC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2O[C@H]23)O1.
What is the InChIKey of methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol?
The InChIKey is BKLPHIDFHWVPKC-UEYNBJHGSA-N. The full InChI is InChI=1S/C13H18O5.C12H18O4/c1-15-11(14)4-7-2-3-10-13(18-7)5-8(16-10)12-9(6-13)17-12;13-4-3-7-1-2-10-12(16-7)5-8(14-10)11-9(6-12)15-11/h7-10,12H,2-6H2,1H3;7-11,13H,1-6H2/t7-,8-,9-,10+,12+,13-;7-,8-,9-,10+,11+,12-/m11/s1.
What are the key properties of methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol?
methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol has a molecular weight of 480.55 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol is sourced from PubChem (CID 157377235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).