(5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one

C22H36O8 — CID 139191118

IUPAC(5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one
SMILESCC1(C)C[C@@H](O)[C@@H](O)[C@@]2(CCC(=O)O2)C1.CC1(C)C[C@@H](O)[C@@H](O)[C@@]2(CCC(=O)O2)C1
InChIInChI=1S/2C11H18O4/c2*1-10(2)5-7(12)9(14)11(6-10)4-3-8(13)15-11/h2*7,9,12,14H,3-6H2,1-2H3/t2*7-,9-,11-/m11/s1
InChIKeyOTZXVBJKGXKEMA-TWZGLYMMSA-N
MW428.52 g/mol
LogP1.21
Rot. Bonds

About (5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one

(5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one (PubChem CID 139191118) has the molecular formula C22H36O8 and a molecular weight of 428.52 g/mol. Its IUPAC name is (5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one
PubChem CID139191118
Molecular FormulaC22H36O8
Molecular Weight428.52 g/mol
Exact Mass428.24
IUPAC Name(5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one
SMILESCC1(C)C[C@@H](O)[C@@H](O)[C@@]2(CCC(=O)O2)C1.CC1(C)C[C@@H](O)[C@@H](O)[C@@]2(CCC(=O)O2)C1
InChIInChI=1S/2C11H18O4/c2*1-10(2)5-7(12)9(14)11(6-10)4-3-8(13)15-11/h2*7,9,12,14H,3-6H2,1-2H3/t2*7-,9-,11-/m11/s1
InChIKeyOTZXVBJKGXKEMA-TWZGLYMMSA-N
XLogP1.21
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of (5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one (CID 139191118) is (5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for (5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one is CC1(C)C[C@@H](O)[C@@H](O)[C@@]2(CCC(=O)O2)C1.CC1(C)C[C@@H](O)[C@@H](O)[C@@]2(CCC(=O)O2)C1.
What is the InChIKey of (5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one?
The InChIKey is OTZXVBJKGXKEMA-TWZGLYMMSA-N. The full InChI is InChI=1S/2C11H18O4/c2*1-10(2)5-7(12)9(14)11(6-10)4-3-8(13)15-11/h2*7,9,12,14H,3-6H2,1-2H3/t2*7-,9-,11-/m11/s1.
What are the key properties of (5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one?
(5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one has a molecular weight of 428.52 g/mol, XLogP of 1.21, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-6,7-dihydroxy-9,9-dimethyl-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 139191118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).