ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate

C16H26O6 — CID 10957990

IUPACethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](OCC)O[C@H]2C=C[C@@H](OCC)O[C@H]12
InChIInChI=1S/C16H26O6/c1-4-18-13(17)9-11-10-15(20-6-3)21-12-7-8-14(19-5-2)22-16(11)12/h7-8,11-12,14-16H,4-6,9-10H2,1-3H3/t11-,12-,14-,15+,16+/m0/s1
InChIKeyXOYWNTBHSCHQQB-RHMLRGBNSA-N
MW314.38 g/mol
LogP2.02
Rot. Bonds7

About ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate

ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate (PubChem CID 10957990) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate
PubChem CID10957990
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Nameethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](OCC)O[C@H]2C=C[C@@H](OCC)O[C@H]12
InChIInChI=1S/C16H26O6/c1-4-18-13(17)9-11-10-15(20-6-3)21-12-7-8-14(19-5-2)22-16(11)12/h7-8,11-12,14-16H,4-6,9-10H2,1-3H3/t11-,12-,14-,15+,16+/m0/s1
InChIKeyXOYWNTBHSCHQQB-RHMLRGBNSA-N
XLogP2.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate (CID 10957990) is ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate is CCOC(=O)C[C@H]1C[C@H](OCC)O[C@H]2C=C[C@@H](OCC)O[C@H]12.
What is the InChIKey of ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate?
The InChIKey is XOYWNTBHSCHQQB-RHMLRGBNSA-N. The full InChI is InChI=1S/C16H26O6/c1-4-18-13(17)9-11-10-15(20-6-3)21-12-7-8-14(19-5-2)22-16(11)12/h7-8,11-12,14-16H,4-6,9-10H2,1-3H3/t11-,12-,14-,15+,16+/m0/s1.
What are the key properties of ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate?
ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate has a molecular weight of 314.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate is sourced from PubChem (CID 10957990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).