(1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol

C12H22O6 — CID 155222347

IUPAC(1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol
SMILESC=C1C(CCC(OC)OC)O[C@@H]([C@H](O)CO)[C@H]1O
InChIInChI=1S/C12H22O6/c1-7-9(4-5-10(16-2)17-3)18-12(11(7)15)8(14)6-13/h8-15H,1,4-6H2,2-3H3/t8-,9?,11+,12+/m1/s1
InChIKeyBVTRXJOIBWVCHX-BEYAYEFLSA-N
MW262.30 g/mol
LogP-0.58
Rot. Bonds7

About (1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol

(1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol (PubChem CID 155222347) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is (1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol
PubChem CID155222347
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name(1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol
SMILESC=C1C(CCC(OC)OC)O[C@@H]([C@H](O)CO)[C@H]1O
InChIInChI=1S/C12H22O6/c1-7-9(4-5-10(16-2)17-3)18-12(11(7)15)8(14)6-13/h8-15H,1,4-6H2,2-3H3/t8-,9?,11+,12+/m1/s1
InChIKeyBVTRXJOIBWVCHX-BEYAYEFLSA-N
XLogP-0.58
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
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 (1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol (CID 155222347) is (1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol is C=C1C(CCC(OC)OC)O[C@@H]([C@H](O)CO)[C@H]1O.
What is the InChIKey of (1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol?
The InChIKey is BVTRXJOIBWVCHX-BEYAYEFLSA-N. The full InChI is InChI=1S/C12H22O6/c1-7-9(4-5-10(16-2)17-3)18-12(11(7)15)8(14)6-13/h8-15H,1,4-6H2,2-3H3/t8-,9?,11+,12+/m1/s1.
What are the key properties of (1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol?
(1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol has a molecular weight of 262.30 g/mol, XLogP of -0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,3S)-5-(3,3-dimethoxypropyl)-3-hydroxy-4-methylideneoxolan-2-yl]ethane-1,2-diol is sourced from PubChem (CID 155222347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).