(1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol

C13H24O4 — CID 12061794

IUPAC(1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol
SMILESCOC[C@@H]1[C@H](O)[C@H](O)C(C(C)C)=C[C@@H]1COC
InChIInChI=1S/C13H24O4/c1-8(2)10-5-9(6-16-3)11(7-17-4)13(15)12(10)14/h5,8-9,11-15H,6-7H2,1-4H3/t9-,11+,12-,13+/m1/s1
InChIKeyFIZOUXWUJWJIOR-MGAJPHDKSA-N
MW244.33 g/mol
LogP0.83
Rot. Bonds5

About (1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol

(1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol (PubChem CID 12061794) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol
PubChem CID12061794
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol
SMILESCOC[C@@H]1[C@H](O)[C@H](O)C(C(C)C)=C[C@@H]1COC
InChIInChI=1S/C13H24O4/c1-8(2)10-5-9(6-16-3)11(7-17-4)13(15)12(10)14/h5,8-9,11-15H,6-7H2,1-4H3/t9-,11+,12-,13+/m1/s1
InChIKeyFIZOUXWUJWJIOR-MGAJPHDKSA-N
XLogP0.83
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol (CID 12061794) is (1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol is COC[C@@H]1[C@H](O)[C@H](O)C(C(C)C)=C[C@@H]1COC.
What is the InChIKey of (1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol?
The InChIKey is FIZOUXWUJWJIOR-MGAJPHDKSA-N. The full InChI is InChI=1S/C13H24O4/c1-8(2)10-5-9(6-16-3)11(7-17-4)13(15)12(10)14/h5,8-9,11-15H,6-7H2,1-4H3/t9-,11+,12-,13+/m1/s1.
What are the key properties of (1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol?
(1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol has a molecular weight of 244.33 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol is sourced from PubChem (CID 12061794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).