(2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one

C11H16O5 — CID 44604724

IUPAC(2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
SMILESCOC1=CC(=O)O[C@]12O[C@@](C)(O)[C@@H](C)[C@H]2C
InChIInChI=1S/C11H16O5/c1-6-7(2)11(16-10(6,3)13)8(14-4)5-9(12)15-11/h5-7,13H,1-4H3/t6-,7+,10+,11+/m0/s1
InChIKeyBENFUNRAALVHNU-AMDBMLIDSA-N
MW228.24 g/mol
LogP0.78
Rot. Bonds1

About (2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one

(2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one (PubChem CID 44604724) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
PubChem CID44604724
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
SMILESCOC1=CC(=O)O[C@]12O[C@@](C)(O)[C@@H](C)[C@H]2C
InChIInChI=1S/C11H16O5/c1-6-7(2)11(16-10(6,3)13)8(14-4)5-9(12)15-11/h5-7,13H,1-4H3/t6-,7+,10+,11+/m0/s1
InChIKeyBENFUNRAALVHNU-AMDBMLIDSA-N
XLogP0.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
The IUPAC name of (2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one (CID 44604724) is (2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one.
What is the SMILES notation for (2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
The canonical SMILES for (2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one is COC1=CC(=O)O[C@]12O[C@@](C)(O)[C@@H](C)[C@H]2C.
What is the InChIKey of (2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
The InChIKey is BENFUNRAALVHNU-AMDBMLIDSA-N. The full InChI is InChI=1S/C11H16O5/c1-6-7(2)11(16-10(6,3)13)8(14-4)5-9(12)15-11/h5-7,13H,1-4H3/t6-,7+,10+,11+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
(2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one has a molecular weight of 228.24 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 44604724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).