(3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one

C15H26O3 — CID 53257637

IUPAC(3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)[C@@H]1C[C@@]2(OC1=O)[C@H](C)CC[C@@H]2C(C)CO
InChIInChI=1S/C15H26O3/c1-9(2)12-7-15(18-14(12)17)11(4)5-6-13(15)10(3)8-16/h9-13,16H,5-8H2,1-4H3/t10?,11-,12+,13-,15-/m1/s1
InChIKeyPUIWZPWONJUELP-CBPAIQIRSA-N
MW254.37 g/mol
LogP2.62
Rot. Bonds3

About (3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one

(3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one (PubChem CID 53257637) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one
PubChem CID53257637
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)[C@@H]1C[C@@]2(OC1=O)[C@H](C)CC[C@@H]2C(C)CO
InChIInChI=1S/C15H26O3/c1-9(2)12-7-15(18-14(12)17)11(4)5-6-13(15)10(3)8-16/h9-13,16H,5-8H2,1-4H3/t10?,11-,12+,13-,15-/m1/s1
InChIKeyPUIWZPWONJUELP-CBPAIQIRSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one (CID 53257637) is (3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one is CC(C)[C@@H]1C[C@@]2(OC1=O)[C@H](C)CC[C@@H]2C(C)CO.
What is the InChIKey of (3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is PUIWZPWONJUELP-CBPAIQIRSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)12-7-15(18-14(12)17)11(4)5-6-13(15)10(3)8-16/h9-13,16H,5-8H2,1-4H3/t10?,11-,12+,13-,15-/m1/s1.
What are the key properties of (3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one?
(3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 254.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,9R)-9-(1-hydroxypropan-2-yl)-6-methyl-3-propan-2-yl-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 53257637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).