(3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one

C15H26O3 — CID 156581947

IUPAC(3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one
SMILESCC(=O)[C@H](C)CCC[C@H](C)[C@@H]1CC[C@@H](C)C(=O)O1
InChIInChI=1S/C15H26O3/c1-10(13(4)16)6-5-7-11(2)14-9-8-12(3)15(17)18-14/h10-12,14H,5-9H2,1-4H3/t10-,11+,12-,14+/m1/s1
InChIKeyRSGFRHWBQXHHQQ-CZXHOFHRSA-N
MW254.37 g/mol
LogP3.36
Rot. Bonds6

About (3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one

(3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one (PubChem CID 156581947) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one.

Molecular Properties

Compound Name(3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one
PubChem CID156581947
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one
SMILESCC(=O)[C@H](C)CCC[C@H](C)[C@@H]1CC[C@@H](C)C(=O)O1
InChIInChI=1S/C15H26O3/c1-10(13(4)16)6-5-7-11(2)14-9-8-12(3)15(17)18-14/h10-12,14H,5-9H2,1-4H3/t10-,11+,12-,14+/m1/s1
InChIKeyRSGFRHWBQXHHQQ-CZXHOFHRSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one?
The IUPAC name of (3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one (CID 156581947) is (3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one.
What is the SMILES notation for (3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one?
The canonical SMILES for (3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one is CC(=O)[C@H](C)CCC[C@H](C)[C@@H]1CC[C@@H](C)C(=O)O1.
What is the InChIKey of (3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one?
The InChIKey is RSGFRHWBQXHHQQ-CZXHOFHRSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(13(4)16)6-5-7-11(2)14-9-8-12(3)15(17)18-14/h10-12,14H,5-9H2,1-4H3/t10-,11+,12-,14+/m1/s1.
What are the key properties of (3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one?
(3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one has a molecular weight of 254.37 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-methyl-6-[(2S,6R)-6-methyl-7-oxooctan-2-yl]oxan-2-one is sourced from PubChem (CID 156581947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).