(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol

C13H22O6 — CID 100964372

IUPAC(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol
SMILESC=CCOC[C@@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H22O6/c1-5-6-16-7-8(14)9-10-11(12(15-4)17-9)19-13(2,3)18-10/h5,8-12,14H,1,6-7H2,2-4H3/t8-,9-,10+,11+,12+/m1/s1
InChIKeyKKJDQRXREIWWTH-GCHJQGSQSA-N
MW274.31 g/mol
LogP0.44
Rot. Bonds6

About (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol

(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol (PubChem CID 100964372) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol.

Molecular Properties

Compound Name(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol
PubChem CID100964372
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol
SMILESC=CCOC[C@@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H22O6/c1-5-6-16-7-8(14)9-10-11(12(15-4)17-9)19-13(2,3)18-10/h5,8-12,14H,1,6-7H2,2-4H3/t8-,9-,10+,11+,12+/m1/s1
InChIKeyKKJDQRXREIWWTH-GCHJQGSQSA-N
XLogP0.44
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol?
The IUPAC name of (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol (CID 100964372) is (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol.
What is the SMILES notation for (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol?
The canonical SMILES for (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol is C=CCOC[C@@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol?
The InChIKey is KKJDQRXREIWWTH-GCHJQGSQSA-N. The full InChI is InChI=1S/C13H22O6/c1-5-6-16-7-8(14)9-10-11(12(15-4)17-9)19-13(2,3)18-10/h5,8-12,14H,1,6-7H2,2-4H3/t8-,9-,10+,11+,12+/m1/s1.
What are the key properties of (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol?
(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol has a molecular weight of 274.31 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-prop-2-enoxyethanol is sourced from PubChem (CID 100964372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).