(1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

C11H18O5 — CID 3009696

IUPAC(1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESCO[C@H]1OC(=O)[C@H](C)[C@@H]2[C@@H]1[C@@H](CO)C[C@@H]2O
InChIInChI=1S/C11H18O5/c1-5-8-7(13)3-6(4-12)9(8)11(15-2)16-10(5)14/h5-9,11-13H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,11+/m1/s1
InChIKeyZVEZLXLQLYOFMK-DRZZNBKRSA-N
MW230.26 g/mol
LogP-0.24
Rot. Bonds2

About (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

(1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 3009696) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID3009696
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESCO[C@H]1OC(=O)[C@H](C)[C@@H]2[C@@H]1[C@@H](CO)C[C@@H]2O
InChIInChI=1S/C11H18O5/c1-5-8-7(13)3-6(4-12)9(8)11(15-2)16-10(5)14/h5-9,11-13H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,11+/m1/s1
InChIKeyZVEZLXLQLYOFMK-DRZZNBKRSA-N
XLogP-0.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (CID 3009696) is (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is CO[C@H]1OC(=O)[C@H](C)[C@@H]2[C@@H]1[C@@H](CO)C[C@@H]2O.
What is the InChIKey of (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is ZVEZLXLQLYOFMK-DRZZNBKRSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-8-7(13)3-6(4-12)9(8)11(15-2)16-10(5)14/h5-9,11-13H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,11+/m1/s1.
What are the key properties of (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
(1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 230.26 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 3009696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).