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

C11H16O6 — CID 71618888

IUPAC(2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
SMILESCOC1=CC(=O)O[C@@]12O[C@@](C)(O)[C@@H](C)[C@@H]2CO
InChIInChI=1S/C11H16O6/c1-6-7(5-12)11(17-10(6,2)14)8(15-3)4-9(13)16-11/h4,6-7,12,14H,5H2,1-3H3/t6-,7-,10+,11-/m0/s1
InChIKeyFNLMJUZNQHHYRN-JDYBYMESSA-N
MW244.24 g/mol
LogP-0.25
Rot. Bonds2

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

(2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one (PubChem CID 71618888) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
PubChem CID71618888
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
SMILESCOC1=CC(=O)O[C@@]12O[C@@](C)(O)[C@@H](C)[C@@H]2CO
InChIInChI=1S/C11H16O6/c1-6-7(5-12)11(17-10(6,2)14)8(15-3)4-9(13)16-11/h4,6-7,12,14H,5H2,1-3H3/t6-,7-,10+,11-/m0/s1
InChIKeyFNLMJUZNQHHYRN-JDYBYMESSA-N
XLogP-0.25
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Papyracillic acid
CID 23730661
Papyracillic acid methyl Acetal
CID 23730436
Papyracillic acid C
CID 139587540
2-Hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one
CID 10220164
methyl (2S,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
CID 71618981
methyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
CID 71620393
methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
CID 139092417
(2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one
CID 102308004
(2R,3S,4R,5S)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
CID 23730554
(2R,3S,4R,5S)-2-hydroxy-9-methoxy-2,3,4-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
CID 44604724
prop-2-enyl (2R,3S,4S,5R)-2-hydroxy-9-methoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
CID 71618881
prop-2-enyl (2R,3S,4S,5R)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
CID 71618882

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
The IUPAC name of (2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one (CID 71618888) is (2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one.
What is the SMILES notation for (2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
The canonical SMILES for (2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-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]2CO.
What is the InChIKey of (2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
The InChIKey is FNLMJUZNQHHYRN-JDYBYMESSA-N. The full InChI is InChI=1S/C11H16O6/c1-6-7(5-12)11(17-10(6,2)14)8(15-3)4-9(13)16-11/h4,6-7,12,14H,5H2,1-3H3/t6-,7-,10+,11-/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
(2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one has a molecular weight of 244.24 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-hydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 71618888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).