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

C14H20O6 — CID 135072377

IUPAC(1R)-1-[(3aR,5R,6R,6aR)-6-ethynyl-6-(methoxymethoxy)-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(OCOC)[C@@H]([C@H](O)C=C)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H20O6/c1-6-9(15)10-14(7-2,17-8-16-5)11-12(18-10)20-13(3,4)19-11/h2,6,9-12,15H,1,8H2,3-5H3/t9-,10-,11+,12-,14-/m1/s1
InChIKeyFNLJIJPLFVXJAE-YGEZULPYSA-N
MW284.31 g/mol
LogP0.40
Rot. Bonds5

About (1R)-1-[(3aR,5R,6R,6aR)-6-ethynyl-6-(methoxymethoxy)-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-ethynyl-6-(methoxymethoxy)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol (PubChem CID 135072377) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6R,6aR)-6-ethynyl-6-(methoxymethoxy)-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-ethynyl-6-(methoxymethoxy)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
PubChem CID135072377
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(1R)-1-[(3aR,5R,6R,6aR)-6-ethynyl-6-(methoxymethoxy)-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(OCOC)[C@@H]([C@H](O)C=C)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H20O6/c1-6-9(15)10-14(7-2,17-8-16-5)11-12(18-10)20-13(3,4)19-11/h2,6,9-12,15H,1,8H2,3-5H3/t9-,10-,11+,12-,14-/m1/s1
InChIKeyFNLJIJPLFVXJAE-YGEZULPYSA-N
XLogP0.40
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.40
H-Bond Donors ≤ 51
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'}, {'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-ethynyl-6-(methoxymethoxy)-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-ethynyl-6-(methoxymethoxy)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol (CID 135072377) is (1R)-1-[(3aR,5R,6R,6aR)-6-ethynyl-6-(methoxymethoxy)-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-ethynyl-6-(methoxymethoxy)-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-ethynyl-6-(methoxymethoxy)-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(OCOC)[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-ethynyl-6-(methoxymethoxy)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol?
The InChIKey is FNLJIJPLFVXJAE-YGEZULPYSA-N. The full InChI is InChI=1S/C14H20O6/c1-6-9(15)10-14(7-2,17-8-16-5)11-12(18-10)20-13(3,4)19-11/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-ethynyl-6-(methoxymethoxy)-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-ethynyl-6-(methoxymethoxy)-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 284.31 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6R,6aR)-6-ethynyl-6-(methoxymethoxy)-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 135072377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).