ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

C16H26O7 — CID 22806636

IUPACethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-6-18-11(17)7-9-12(10-8-19-15(2,3)21-10)20-14-13(9)22-16(4,5)23-14/h9-10,12-14H,6-8H2,1-5H3/t9-,10-,12+,13-,14-/m1/s1
InChIKeyJTLSAHIMVJUEAS-IGJDLRFWSA-N
MW330.38 g/mol
LogP1.58
Rot. Bonds4

About ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (PubChem CID 22806636) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
PubChem CID22806636
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Nameethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-6-18-11(17)7-9-12(10-8-19-15(2,3)21-10)20-14-13(9)22-16(4,5)23-14/h9-10,12-14H,6-8H2,1-5H3/t9-,10-,12+,13-,14-/m1/s1
InChIKeyJTLSAHIMVJUEAS-IGJDLRFWSA-N
XLogP1.58
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (CID 22806636) is ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is CCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The InChIKey is JTLSAHIMVJUEAS-IGJDLRFWSA-N. The full InChI is InChI=1S/C16H26O7/c1-6-18-11(17)7-9-12(10-8-19-15(2,3)21-10)20-14-13(9)22-16(4,5)23-14/h9-10,12-14H,6-8H2,1-5H3/t9-,10-,12+,13-,14-/m1/s1.
What are the key properties of ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate has a molecular weight of 330.38 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 22806636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).