[(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol

C15H28O5 — CID 101097003

IUPAC[(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol
SMILESCO[C@]1(CO)CCCCCC[C@]2(CO)[C@H](CO)[C@@]12CO
InChIInChI=1S/C15H28O5/c1-20-14(10-18)7-5-3-2-4-6-13(9-17)12(8-16)15(13,14)11-19/h12,16-19H,2-11H2,1H3/t12-,13-,14-,15+/m0/s1
InChIKeyTYOXWHGANLRCLN-ZQDZILKHSA-N
MW288.38 g/mol
LogP0.30
Rot. Bonds5

About [(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol

[(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol (PubChem CID 101097003) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is [(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol.

Molecular Properties

Compound Name[(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol
PubChem CID101097003
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name[(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol
SMILESCO[C@]1(CO)CCCCCC[C@]2(CO)[C@H](CO)[C@@]12CO
InChIInChI=1S/C15H28O5/c1-20-14(10-18)7-5-3-2-4-6-13(9-17)12(8-16)15(13,14)11-19/h12,16-19H,2-11H2,1H3/t12-,13-,14-,15+/m0/s1
InChIKeyTYOXWHGANLRCLN-ZQDZILKHSA-N
XLogP0.30
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol?
The IUPAC name of [(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol (CID 101097003) is [(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol.
What is the SMILES notation for [(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol?
The canonical SMILES for [(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol is CO[C@]1(CO)CCCCCC[C@]2(CO)[C@H](CO)[C@@]12CO.
What is the InChIKey of [(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol?
The InChIKey is TYOXWHGANLRCLN-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H28O5/c1-20-14(10-18)7-5-3-2-4-6-13(9-17)12(8-16)15(13,14)11-19/h12,16-19H,2-11H2,1H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of [(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol?
[(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol has a molecular weight of 288.38 g/mol, XLogP of 0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,9S,10S)-1,2,9-tris(hydroxymethyl)-2-methoxy-10-bicyclo[7.1.0]decanyl]methanol is sourced from PubChem (CID 101097003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).