[(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate

C16H26O5 — CID 57067109

IUPAC[(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate
SMILESCCOC(C)O[C@@H]1OC=C(COC(C)=O)[C@H]2CC[C@H](C)[C@@H]12
InChIInChI=1S/C16H26O5/c1-5-18-12(4)21-16-15-10(2)6-7-14(15)13(9-20-16)8-19-11(3)17/h9-10,12,14-16H,5-8H2,1-4H3/t10-,12?,14+,15+,16-/m0/s1
InChIKeyCYGYOZVQGLTMOZ-JETQPBGHSA-N
MW298.38 g/mol
LogP2.85
Rot. Bonds6

About [(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate

[(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate (PubChem CID 57067109) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate
PubChem CID57067109
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate
SMILESCCOC(C)O[C@@H]1OC=C(COC(C)=O)[C@H]2CC[C@H](C)[C@@H]12
InChIInChI=1S/C16H26O5/c1-5-18-12(4)21-16-15-10(2)6-7-14(15)13(9-20-16)8-19-11(3)17/h9-10,12,14-16H,5-8H2,1-4H3/t10-,12?,14+,15+,16-/m0/s1
InChIKeyCYGYOZVQGLTMOZ-JETQPBGHSA-N
XLogP2.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate?
The IUPAC name of [(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate (CID 57067109) is [(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate.
What is the SMILES notation for [(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate?
The canonical SMILES for [(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate is CCOC(C)O[C@@H]1OC=C(COC(C)=O)[C@H]2CC[C@H](C)[C@@H]12.
What is the InChIKey of [(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate?
The InChIKey is CYGYOZVQGLTMOZ-JETQPBGHSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-18-12(4)21-16-15-10(2)6-7-14(15)13(9-20-16)8-19-11(3)17/h9-10,12,14-16H,5-8H2,1-4H3/t10-,12?,14+,15+,16-/m0/s1.
What are the key properties of [(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate?
[(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate has a molecular weight of 298.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,7S,7aR)-1-(1-ethoxyethoxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate is sourced from PubChem (CID 57067109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).