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

C14H20O5 — CID 101288297

IUPAC[(1S,4aS,7S,7aR)-1-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate
SMILESCC(=O)OCC1=CO[C@@H](OC(C)=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C14H20O5/c1-8-4-5-12-11(6-17-9(2)15)7-18-14(13(8)12)19-10(3)16/h7-8,12-14H,4-6H2,1-3H3/t8-,12+,13+,14-/m0/s1
InChIKeyPWSAKIKRNLLDNQ-IYMWITQMSA-N
MW268.31 g/mol
LogP2.02
Rot. Bonds3

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

[(1S,4aS,7S,7aR)-1-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate (PubChem CID 101288297) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(1S,4aS,7S,7aR)-1-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aS,7S,7aR)-1-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate
PubChem CID101288297
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(1S,4aS,7S,7aR)-1-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate
SMILESCC(=O)OCC1=CO[C@@H](OC(C)=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C14H20O5/c1-8-4-5-12-11(6-17-9(2)15)7-18-14(13(8)12)19-10(3)16/h7-8,12-14H,4-6H2,1-3H3/t8-,12+,13+,14-/m0/s1
InChIKeyPWSAKIKRNLLDNQ-IYMWITQMSA-N
XLogP2.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7S,7aR)-1-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate?
The IUPAC name of [(1S,4aS,7S,7aR)-1-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate (CID 101288297) is [(1S,4aS,7S,7aR)-1-acetyloxy-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-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate?
The canonical SMILES for [(1S,4aS,7S,7aR)-1-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate is CC(=O)OCC1=CO[C@@H](OC(C)=O)[C@H]2[C@@H]1CC[C@@H]2C.
What is the InChIKey of [(1S,4aS,7S,7aR)-1-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate?
The InChIKey is PWSAKIKRNLLDNQ-IYMWITQMSA-N. The full InChI is InChI=1S/C14H20O5/c1-8-4-5-12-11(6-17-9(2)15)7-18-14(13(8)12)19-10(3)16/h7-8,12-14H,4-6H2,1-3H3/t8-,12+,13+,14-/m0/s1.
What are the key properties of [(1S,4aS,7S,7aR)-1-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate?
[(1S,4aS,7S,7aR)-1-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate has a molecular weight of 268.31 g/mol, XLogP of 2.02, 3 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-acetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl acetate is sourced from PubChem (CID 101288297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).