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

C15H22O7 — CID 135010935

IUPAC2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate
SMILESC=CC(=O)OCC(=C)[C@@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H22O7/c1-6-9(16)19-7-8(2)10(17)11-12-13(14(18-5)20-11)22-15(3,4)21-12/h6,10-14,17H,1-2,7H2,3-5H3/t10-,11-,12+,13+,14+/m1/s1
InChIKeyHXWRTGLNOUQMSO-DGTMBMJNSA-N
MW314.33 g/mol
LogP0.52
Rot. Bonds6

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

2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate (PubChem CID 135010935) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate.

Molecular Properties

Compound Name2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate
PubChem CID135010935
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate
SMILESC=CC(=O)OCC(=C)[C@@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H22O7/c1-6-9(16)19-7-8(2)10(17)11-12-13(14(18-5)20-11)22-15(3,4)21-12/h6,10-14,17H,1-2,7H2,3-5H3/t10-,11-,12+,13+,14+/m1/s1
InChIKeyHXWRTGLNOUQMSO-DGTMBMJNSA-N
XLogP0.52
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate?
The IUPAC name of 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate (CID 135010935) is 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate.
What is the SMILES notation for 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate?
The canonical SMILES for 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate is C=CC(=O)OCC(=C)[C@@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate?
The InChIKey is HXWRTGLNOUQMSO-DGTMBMJNSA-N. The full InChI is InChI=1S/C15H22O7/c1-6-9(16)19-7-8(2)10(17)11-12-13(14(18-5)20-11)22-15(3,4)21-12/h6,10-14,17H,1-2,7H2,3-5H3/t10-,11-,12+,13+,14+/m1/s1.
What are the key properties of 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate?
2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate has a molecular weight of 314.33 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate is sourced from PubChem (CID 135010935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).