(Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol

C12H22O6 — CID 11821409

IUPAC(Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol
SMILESCOCO[C@@H]([C@H](O)/C=C\CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H22O6/c1-12(2)17-7-10(18-12)11(16-8-15-3)9(14)5-4-6-13/h4-5,9-11,13-14H,6-8H2,1-3H3/b5-4-/t9-,10-,11+/m1/s1
InChIKeyOERFWVYNPRKREG-OFOQJXSYSA-N
MW262.30 g/mol
LogP0.04
Rot. Bonds7

About (Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol

(Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol (PubChem CID 11821409) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is (Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol.

Molecular Properties

Compound Name(Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol
PubChem CID11821409
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name(Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol
SMILESCOCO[C@@H]([C@H](O)/C=C\CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H22O6/c1-12(2)17-7-10(18-12)11(16-8-15-3)9(14)5-4-6-13/h4-5,9-11,13-14H,6-8H2,1-3H3/b5-4-/t9-,10-,11+/m1/s1
InChIKeyOERFWVYNPRKREG-OFOQJXSYSA-N
XLogP0.04
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol?
The IUPAC name of (Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol (CID 11821409) is (Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol.
What is the SMILES notation for (Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol?
The canonical SMILES for (Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol is COCO[C@@H]([C@H](O)/C=C\CO)[C@H]1COC(C)(C)O1.
What is the InChIKey of (Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol?
The InChIKey is OERFWVYNPRKREG-OFOQJXSYSA-N. The full InChI is InChI=1S/C12H22O6/c1-12(2)17-7-10(18-12)11(16-8-15-3)9(14)5-4-6-13/h4-5,9-11,13-14H,6-8H2,1-3H3/b5-4-/t9-,10-,11+/m1/s1.
What are the key properties of (Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol?
(Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol has a molecular weight of 262.30 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol is sourced from PubChem (CID 11821409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).