ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate

C14H22O7 — CID 135007178

IUPACethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C14H22O7/c1-6-18-12(16)7(2)8(15)9-10(17-5)11-13(19-9)21-14(3,4)20-11/h8-11,13,15H,2,6H2,1,3-5H3/t8?,9-,10-,11+,13+/m0/s1
InChIKeyVQFYCXWPMPJVEN-BEWNUSPGSA-N
MW302.32 g/mol
LogP0.36
Rot. Bonds5

About ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate

ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate (PubChem CID 135007178) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate
PubChem CID135007178
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Nameethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C14H22O7/c1-6-18-12(16)7(2)8(15)9-10(17-5)11-13(19-9)21-14(3,4)20-11/h8-11,13,15H,2,6H2,1,3-5H3/t8?,9-,10-,11+,13+/m0/s1
InChIKeyVQFYCXWPMPJVEN-BEWNUSPGSA-N
XLogP0.36
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate (CID 135007178) is ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate is C=C(C(=O)OCC)C(O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate?
The InChIKey is VQFYCXWPMPJVEN-BEWNUSPGSA-N. The full InChI is InChI=1S/C14H22O7/c1-6-18-12(16)7(2)8(15)9-10(17-5)11-13(19-9)21-14(3,4)20-11/h8-11,13,15H,2,6H2,1,3-5H3/t8?,9-,10-,11+,13+/m0/s1.
What are the key properties of ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate?
ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate has a molecular weight of 302.32 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 135007178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).