ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

C16H26O8 — CID 10936913

IUPACethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCCOC(=O)C1(O)C[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C16H26O8/c1-6-19-13(17)16(18)7-9-11(23-15(4,5)21-9)12(24-16)10-8-20-14(2,3)22-10/h9-12,18H,6-8H2,1-5H3/t9-,10-,11-,12-,16?/m1/s1
InChIKeyMXABGVWHBVAGBF-GCUCDNKCSA-N
MW346.38 g/mol
LogP0.70
Rot. Bonds3

About ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (PubChem CID 10936913) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
PubChem CID10936913
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Nameethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCCOC(=O)C1(O)C[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C16H26O8/c1-6-19-13(17)16(18)7-9-11(23-15(4,5)21-9)12(24-16)10-8-20-14(2,3)22-10/h9-12,18H,6-8H2,1-5H3/t9-,10-,11-,12-,16?/m1/s1
InChIKeyMXABGVWHBVAGBF-GCUCDNKCSA-N
XLogP0.70
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The IUPAC name of ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (CID 10936913) is ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The canonical SMILES for ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is CCOC(=O)C1(O)C[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The InChIKey is MXABGVWHBVAGBF-GCUCDNKCSA-N. The full InChI is InChI=1S/C16H26O8/c1-6-19-13(17)16(18)7-9-11(23-15(4,5)21-9)12(24-16)10-8-20-14(2,3)22-10/h9-12,18H,6-8H2,1-5H3/t9-,10-,11-,12-,16?/m1/s1.
What are the key properties of ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is sourced from PubChem (CID 10936913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).