(5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one

C9H14O4 — CID 14042276

IUPAC(5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one
SMILESC[C@]1(O)[C@@H](O)CC[C@@]12CCOC2=O
InChIInChI=1S/C9H14O4/c1-8(12)6(10)2-3-9(8)4-5-13-7(9)11/h6,10,12H,2-5H2,1H3/t6-,8-,9-/m0/s1
InChIKeyAXPPPWCUARLEPX-XVYDVKMFSA-N
MW186.21 g/mol
LogP-0.17
Rot. Bonds

About (5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one

(5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one (PubChem CID 14042276) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one
PubChem CID14042276
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one
SMILESC[C@]1(O)[C@@H](O)CC[C@@]12CCOC2=O
InChIInChI=1S/C9H14O4/c1-8(12)6(10)2-3-9(8)4-5-13-7(9)11/h6,10,12H,2-5H2,1H3/t6-,8-,9-/m0/s1
InChIKeyAXPPPWCUARLEPX-XVYDVKMFSA-N
XLogP-0.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one?
The IUPAC name of (5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one (CID 14042276) is (5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one?
The canonical SMILES for (5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one is C[C@]1(O)[C@@H](O)CC[C@@]12CCOC2=O.
What is the InChIKey of (5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one?
The InChIKey is AXPPPWCUARLEPX-XVYDVKMFSA-N. The full InChI is InChI=1S/C9H14O4/c1-8(12)6(10)2-3-9(8)4-5-13-7(9)11/h6,10,12H,2-5H2,1H3/t6-,8-,9-/m0/s1.
What are the key properties of (5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one?
(5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one has a molecular weight of 186.21 g/mol, XLogP of -0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9R)-8,9-dihydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one is sourced from PubChem (CID 14042276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).