(1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol

C9H18O5 — CID 159161146

IUPAC(1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol
SMILESOCC(O)C[C@H]1CC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O5/c10-4-6(11)3-5-1-2-7(12)9(14)8(5)13/h5-14H,1-4H2/t5-,6?,7-,8+,9+/m1/s1
InChIKeyBMJUQMAGLWGMDC-CGAVGJTKSA-N
MW206.24 g/mol
LogP-1.78
Rot. Bonds3

About (1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol

(1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol (PubChem CID 159161146) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol
PubChem CID159161146
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name(1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol
SMILESOCC(O)C[C@H]1CC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O5/c10-4-6(11)3-5-1-2-7(12)9(14)8(5)13/h5-14H,1-4H2/t5-,6?,7-,8+,9+/m1/s1
InChIKeyBMJUQMAGLWGMDC-CGAVGJTKSA-N
XLogP-1.78
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol (CID 159161146) is (1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol is OCC(O)C[C@H]1CC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol?
The InChIKey is BMJUQMAGLWGMDC-CGAVGJTKSA-N. The full InChI is InChI=1S/C9H18O5/c10-4-6(11)3-5-1-2-7(12)9(14)8(5)13/h5-14H,1-4H2/t5-,6?,7-,8+,9+/m1/s1.
What are the key properties of (1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol?
(1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol has a molecular weight of 206.24 g/mol, XLogP of -1.78, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-4-(2,3-dihydroxypropyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 159161146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).