(3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one

C11H18O4 — CID 10584730

IUPAC(3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESCCO[C@@H]1C[C@H]2CC[C@](C)(O)[C@H]2C(=O)O1
InChIInChI=1S/C11H18O4/c1-3-14-8-6-7-4-5-11(2,13)9(7)10(12)15-8/h7-9,13H,3-6H2,1-2H3/t7-,8+,9-,11+/m1/s1
InChIKeyRXWSBWAEIRXXDN-LOKLDPHHSA-N
MW214.26 g/mol
LogP1.07
Rot. Bonds2

About (3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one

(3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one (PubChem CID 10584730) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
PubChem CID10584730
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESCCO[C@@H]1C[C@H]2CC[C@](C)(O)[C@H]2C(=O)O1
InChIInChI=1S/C11H18O4/c1-3-14-8-6-7-4-5-11(2,13)9(7)10(12)15-8/h7-9,13H,3-6H2,1-2H3/t7-,8+,9-,11+/m1/s1
InChIKeyRXWSBWAEIRXXDN-LOKLDPHHSA-N
XLogP1.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one?
The IUPAC name of (3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one (CID 10584730) is (3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one.
What is the SMILES notation for (3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one?
The canonical SMILES for (3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one is CCO[C@@H]1C[C@H]2CC[C@](C)(O)[C@H]2C(=O)O1.
What is the InChIKey of (3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one?
The InChIKey is RXWSBWAEIRXXDN-LOKLDPHHSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-14-8-6-7-4-5-11(2,13)9(7)10(12)15-8/h7-9,13H,3-6H2,1-2H3/t7-,8+,9-,11+/m1/s1.
What are the key properties of (3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one?
(3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one has a molecular weight of 214.26 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one is sourced from PubChem (CID 10584730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).