ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate

C15H27NO6 — CID 10892482

IUPACethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate
SMILESCCOC(=O)C[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N(C)C
InChIInChI=1S/C15H27NO6/c1-7-19-10(17)8-9(16(4)5)11-12(18-6)13-14(20-11)22-15(2,3)21-13/h9,11-14H,7-8H2,1-6H3/t9-,11+,12-,13+,14+/m0/s1
InChIKeyQNMMVVKUFVOKHR-JWZAGAIZSA-N
MW317.38 g/mol
LogP0.76
Rot. Bonds6

About ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate

ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate (PubChem CID 10892482) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate
PubChem CID10892482
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Nameethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate
SMILESCCOC(=O)C[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N(C)C
InChIInChI=1S/C15H27NO6/c1-7-19-10(17)8-9(16(4)5)11-12(18-6)13-14(20-11)22-15(2,3)21-13/h9,11-14H,7-8H2,1-6H3/t9-,11+,12-,13+,14+/m0/s1
InChIKeyQNMMVVKUFVOKHR-JWZAGAIZSA-N
XLogP0.76
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate?
The IUPAC name of ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate (CID 10892482) is ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate.
What is the SMILES notation for ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate?
The canonical SMILES for ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate is CCOC(=O)C[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N(C)C.
What is the InChIKey of ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate?
The InChIKey is QNMMVVKUFVOKHR-JWZAGAIZSA-N. The full InChI is InChI=1S/C15H27NO6/c1-7-19-10(17)8-9(16(4)5)11-12(18-6)13-14(20-11)22-15(2,3)21-13/h9,11-14H,7-8H2,1-6H3/t9-,11+,12-,13+,14+/m0/s1.
What are the key properties of ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate?
ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate has a molecular weight of 317.38 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dimethylamino)propanoate is sourced from PubChem (CID 10892482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).