trans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol

C10H20O6 — CID 14004858

IUPACtrans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol
SMILESO[C@H]1COCCOCCOCCOC[C@@H]1O
InChIInChI=1S/C10H20O6/c11-9-7-15-5-3-13-1-2-14-4-6-16-8-10(9)12/h9-12H,1-8H2/t9-,10-/m0/s1
InChIKeyHPVRBKMNMKILFK-UWVGGRQHSA-N
MW236.26 g/mol
LogP-1.21
Rot. Bonds

About trans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol

trans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol (PubChem CID 14004858) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is trans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol.

Molecular Properties

Compound Nametrans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol
PubChem CID14004858
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Nametrans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol
SMILESO[C@H]1COCCOCCOCCOC[C@@H]1O
InChIInChI=1S/C10H20O6/c11-9-7-15-5-3-13-1-2-14-4-6-16-8-10(9)12/h9-12H,1-8H2/t9-,10-/m0/s1
InChIKeyHPVRBKMNMKILFK-UWVGGRQHSA-N
XLogP-1.21
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol?
The IUPAC name of trans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol (CID 14004858) is trans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol.
What is the SMILES notation for trans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol?
The canonical SMILES for trans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol is O[C@H]1COCCOCCOCCOC[C@@H]1O.
What is the InChIKey of trans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol?
The InChIKey is HPVRBKMNMKILFK-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H20O6/c11-9-7-15-5-3-13-1-2-14-4-6-16-8-10(9)12/h9-12H,1-8H2/t9-,10-/m0/s1.
What are the key properties of trans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol?
trans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol has a molecular weight of 236.26 g/mol, XLogP of -1.21, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(12S,13S)-1,4,7,10-tetraoxacyclotetradecane-12,13-diol is sourced from PubChem (CID 14004858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).