(1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol

C14H20O5 — CID 135072034

IUPAC(1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
SMILESC#C[C@@]1(OCC)[C@@H]([C@H](O)C=C)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H20O5/c1-6-9(15)10-14(7-2,16-8-3)11-12(17-10)19-13(4,5)18-11/h2,6,9-12,15H,1,8H2,3-5H3/t9-,10-,11+,12-,14-/m1/s1
InChIKeyWPGCDRAIKGIBRU-YGEZULPYSA-N
MW268.31 g/mol
LogP0.82
Rot. Bonds4

About (1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol

(1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol (PubChem CID 135072034) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
PubChem CID135072034
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
SMILESC#C[C@@]1(OCC)[C@@H]([C@H](O)C=C)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H20O5/c1-6-9(15)10-14(7-2,16-8-3)11-12(17-10)19-13(4,5)18-11/h2,6,9-12,15H,1,8H2,3-5H3/t9-,10-,11+,12-,14-/m1/s1
InChIKeyWPGCDRAIKGIBRU-YGEZULPYSA-N
XLogP0.82
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.82
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol?
The IUPAC name of (1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol (CID 135072034) is (1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol?
The canonical SMILES for (1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol is C#C[C@@]1(OCC)[C@@H]([C@H](O)C=C)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol?
The InChIKey is WPGCDRAIKGIBRU-YGEZULPYSA-N. The full InChI is InChI=1S/C14H20O5/c1-6-9(15)10-14(7-2,16-8-3)11-12(17-10)19-13(4,5)18-11/h2,6,9-12,15H,1,8H2,3-5H3/t9-,10-,11+,12-,14-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol?
(1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol has a molecular weight of 268.31 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6R,6aR)-6-ethoxy-6-ethynyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol is sourced from PubChem (CID 135072034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).