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

C10H20O4 — CID 158334237

IUPAC(1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol
SMILESCCC(O)C[C@H]1CC[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H20O4/c1-2-7(11)5-6-3-4-8(12)10(14)9(6)13/h6-14H,2-5H2,1H3/t6-,7?,8+,9+,10+/m1/s1
InChIKeyFOMGRRHHMYRZQW-MJHLFGPKSA-N
MW204.27 g/mol
LogP-0.36
Rot. Bonds3

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

(1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol (PubChem CID 158334237) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol
PubChem CID158334237
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name(1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol
SMILESCCC(O)C[C@H]1CC[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H20O4/c1-2-7(11)5-6-3-4-8(12)10(14)9(6)13/h6-14H,2-5H2,1H3/t6-,7?,8+,9+,10+/m1/s1
InChIKeyFOMGRRHHMYRZQW-MJHLFGPKSA-N
XLogP-0.36
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol (CID 158334237) is (1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol is CCC(O)C[C@H]1CC[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol?
The InChIKey is FOMGRRHHMYRZQW-MJHLFGPKSA-N. The full InChI is InChI=1S/C10H20O4/c1-2-7(11)5-6-3-4-8(12)10(14)9(6)13/h6-14H,2-5H2,1H3/t6-,7?,8+,9+,10+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol?
(1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol has a molecular weight of 204.27 g/mol, XLogP of -0.36, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-4-(2-hydroxybutyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 158334237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).