cis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol

C10H20O6 — CID 25197463

IUPACcis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol
SMILESCOC1(OC)C[C@@H](O)C(O)(CCO)[C@@H](O)C1
InChIInChI=1S/C10H20O6/c1-15-9(16-2)5-7(12)10(14,3-4-11)8(13)6-9/h7-8,11-14H,3-6H2,1-2H3/t7-,8+,10?
InChIKeyDPGDDSKFDHVLDF-JWHQNHQBSA-N
MW236.26 g/mol
LogP-1.40
Rot. Bonds4

About cis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol

cis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol (PubChem CID 25197463) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is cis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol.

Molecular Properties

Compound Namecis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol
PubChem CID25197463
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Namecis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol
SMILESCOC1(OC)C[C@@H](O)C(O)(CCO)[C@@H](O)C1
InChIInChI=1S/C10H20O6/c1-15-9(16-2)5-7(12)10(14,3-4-11)8(13)6-9/h7-8,11-14H,3-6H2,1-2H3/t7-,8+,10?
InChIKeyDPGDDSKFDHVLDF-JWHQNHQBSA-N
XLogP-1.40
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol?
The IUPAC name of cis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol (CID 25197463) is cis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol.
What is the SMILES notation for cis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol?
The canonical SMILES for cis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol is COC1(OC)C[C@@H](O)C(O)(CCO)[C@@H](O)C1.
What is the InChIKey of cis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol?
The InChIKey is DPGDDSKFDHVLDF-JWHQNHQBSA-N. The full InChI is InChI=1S/C10H20O6/c1-15-9(16-2)5-7(12)10(14,3-4-11)8(13)6-9/h7-8,11-14H,3-6H2,1-2H3/t7-,8+,10?.
What are the key properties of cis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol?
cis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol has a molecular weight of 236.26 g/mol, XLogP of -1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2-(2-hydroxyethyl)-5,5-dimethoxycyclohexane-1,2,3-triol is sourced from PubChem (CID 25197463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).