(1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol

C13H20O5 — CID 11543406

IUPAC(1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol
SMILESC#C[C@H](O)[C@H]1O[C@](C)(OC)[C@@](C)(OC)O[C@@H]1C=C
InChIInChI=1S/C13H20O5/c1-7-9(14)11-10(8-2)17-12(3,15-5)13(4,16-6)18-11/h1,8-11,14H,2H2,3-6H3/t9-,10+,11+,12-,13-/m0/s1
InChIKeyQRMWSXJLVWUCOI-QWQWKMKNSA-N
MW256.30 g/mol
LogP0.68
Rot. Bonds4

About (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol

(1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol (PubChem CID 11543406) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol
PubChem CID11543406
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol
SMILESC#C[C@H](O)[C@H]1O[C@](C)(OC)[C@@](C)(OC)O[C@@H]1C=C
InChIInChI=1S/C13H20O5/c1-7-9(14)11-10(8-2)17-12(3,15-5)13(4,16-6)18-11/h1,8-11,14H,2H2,3-6H3/t9-,10+,11+,12-,13-/m0/s1
InChIKeyQRMWSXJLVWUCOI-QWQWKMKNSA-N
XLogP0.68
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol?
The IUPAC name of (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol (CID 11543406) is (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol?
The canonical SMILES for (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol is C#C[C@H](O)[C@H]1O[C@](C)(OC)[C@@](C)(OC)O[C@@H]1C=C.
What is the InChIKey of (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol?
The InChIKey is QRMWSXJLVWUCOI-QWQWKMKNSA-N. The full InChI is InChI=1S/C13H20O5/c1-7-9(14)11-10(8-2)17-12(3,15-5)13(4,16-6)18-11/h1,8-11,14H,2H2,3-6H3/t9-,10+,11+,12-,13-/m0/s1.
What are the key properties of (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol?
(1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol has a molecular weight of 256.30 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,3R,5S,6S)-3-ethenyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 11543406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).