2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol

C12H18O4 — CID 88566895

IUPAC2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
SMILESOCCC1CCC2O[C@@H]3CC2(C[C@H]2O[C@@H]32)O1
InChIInChI=1S/C12H18O4/c13-4-3-7-1-2-10-12(16-7)5-8(14-10)11-9(6-12)15-11/h7-11,13H,1-6H2/t7?,8-,9-,10?,11+,12?/m1/s1
InChIKeyRVYVRKUWXLESTF-HQISSCKISA-N
MW226.27 g/mol
LogP0.62
Rot. Bonds2

About 2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol

2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol (PubChem CID 88566895) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol.

Molecular Properties

Compound Name2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
PubChem CID88566895
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
SMILESOCCC1CCC2O[C@@H]3CC2(C[C@H]2O[C@@H]32)O1
InChIInChI=1S/C12H18O4/c13-4-3-7-1-2-10-12(16-7)5-8(14-10)11-9(6-12)15-11/h7-11,13H,1-6H2/t7?,8-,9-,10?,11+,12?/m1/s1
InChIKeyRVYVRKUWXLESTF-HQISSCKISA-N
XLogP0.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol?
The IUPAC name of 2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol (CID 88566895) is 2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol.
What is the SMILES notation for 2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol?
The canonical SMILES for 2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol is OCCC1CCC2O[C@@H]3CC2(C[C@H]2O[C@@H]32)O1.
What is the InChIKey of 2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol?
The InChIKey is RVYVRKUWXLESTF-HQISSCKISA-N. The full InChI is InChI=1S/C12H18O4/c13-4-3-7-1-2-10-12(16-7)5-8(14-10)11-9(6-12)15-11/h7-11,13H,1-6H2/t7?,8-,9-,10?,11+,12?/m1/s1.
What are the key properties of 2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol?
2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol has a molecular weight of 226.27 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol is sourced from PubChem (CID 88566895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).