(3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one

C10H16O6 — CID 134845135

IUPAC(3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one
SMILESCOCO[C@H]1CCCC12OC(=O)[C@@H](O)C2O
InChIInChI=1S/C10H16O6/c1-14-5-15-6-3-2-4-10(6)8(12)7(11)9(13)16-10/h6-8,11-12H,2-5H2,1H3/t6-,7-,8?,10?/m0/s1
InChIKeyFZLKBFYKTDYKNQ-KEMUHUQJSA-N
MW232.23 g/mol
LogP-0.82
Rot. Bonds3

About (3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one

(3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one (PubChem CID 134845135) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is (3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one
PubChem CID134845135
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name(3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one
SMILESCOCO[C@H]1CCCC12OC(=O)[C@@H](O)C2O
InChIInChI=1S/C10H16O6/c1-14-5-15-6-3-2-4-10(6)8(12)7(11)9(13)16-10/h6-8,11-12H,2-5H2,1H3/t6-,7-,8?,10?/m0/s1
InChIKeyFZLKBFYKTDYKNQ-KEMUHUQJSA-N
XLogP-0.82
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one (CID 134845135) is (3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one is COCO[C@H]1CCCC12OC(=O)[C@@H](O)C2O.
What is the InChIKey of (3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is FZLKBFYKTDYKNQ-KEMUHUQJSA-N. The full InChI is InChI=1S/C10H16O6/c1-14-5-15-6-3-2-4-10(6)8(12)7(11)9(13)16-10/h6-8,11-12H,2-5H2,1H3/t6-,7-,8?,10?/m0/s1.
What are the key properties of (3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one?
(3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 232.23 g/mol, XLogP of -0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 134845135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).