(1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol

C10H20O5 — CID 156856968

IUPAC(1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol
SMILESCOC(OC)[C@@H]1CC(O)[C@H](O)C[C@@H]1CO
InChIInChI=1S/C10H20O5/c1-14-10(15-2)7-4-9(13)8(12)3-6(7)5-11/h6-13H,3-5H2,1-2H3/t6-,7-,8-,9?/m1/s1
InChIKeyQXESNMVMPPOVMW-BYBOBHAWSA-N
MW220.26 g/mol
LogP-0.65
Rot. Bonds4

About (1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol

(1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol (PubChem CID 156856968) has the molecular formula C10H20O5 and a molecular weight of 220.26 g/mol. Its IUPAC name is (1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol
PubChem CID156856968
Molecular FormulaC10H20O5
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name(1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol
SMILESCOC(OC)[C@@H]1CC(O)[C@H](O)C[C@@H]1CO
InChIInChI=1S/C10H20O5/c1-14-10(15-2)7-4-9(13)8(12)3-6(7)5-11/h6-13H,3-5H2,1-2H3/t6-,7-,8-,9?/m1/s1
InChIKeyQXESNMVMPPOVMW-BYBOBHAWSA-N
XLogP-0.65
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol?
The IUPAC name of (1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol (CID 156856968) is (1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol.
What is the SMILES notation for (1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol?
The canonical SMILES for (1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol is COC(OC)[C@@H]1CC(O)[C@H](O)C[C@@H]1CO.
What is the InChIKey of (1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol?
The InChIKey is QXESNMVMPPOVMW-BYBOBHAWSA-N. The full InChI is InChI=1S/C10H20O5/c1-14-10(15-2)7-4-9(13)8(12)3-6(7)5-11/h6-13H,3-5H2,1-2H3/t6-,7-,8-,9?/m1/s1.
What are the key properties of (1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol?
(1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol has a molecular weight of 220.26 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(dimethoxymethyl)-5-(hydroxymethyl)cyclohexane-1,2-diol is sourced from PubChem (CID 156856968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).