3,6,7-Tri-epi-invictolide

C12H22O2 — CID 13494133

IUPAC(3S,5R,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one
SMILESCCC[C@H](C)[C@@H]1[C@@H](C[C@@H](C(=O)O1)C)C
InChIInChI=1S/C12H22O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11+/m0/s1
InChIKeyAZBHSLUQWMFDHU-ZRUFSTJUSA-N
MW198.30 g/mol
LogP3.80
Rot. Bonds3

About 3,6,7-Tri-epi-invictolide

3,6,7-Tri-epi-invictolide (PubChem CID 13494133) has the molecular formula C12H22O2 and a molecular weight of 198.30 g/mol. Its IUPAC name is (3S,5R,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one.

Molecular Properties

Compound Name3,6,7-Tri-epi-invictolide
PubChem CID13494133
Molecular FormulaC12H22O2
Molecular Weight198.30 g/mol
Exact Mass198.16
IUPAC Name(3S,5R,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one
SMILESCCC[C@H](C)[C@@H]1[C@@H](C[C@@H](C(=O)O1)C)C
InChIInChI=1S/C12H22O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11+/m0/s1
InChIKeyAZBHSLUQWMFDHU-ZRUFSTJUSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity200

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Delta-Octalactone
CID 12777
delta-Decalactone
CID 12810
delta-UNDECALACTONE
CID 61204
delta-Dodecalactone
CID 12844
Octahydrocoumarin
CID 20487
Ethyl cyclohexane propionate
CID 61466
Delta-Nonalactone
CID 18698
5,6-Dimethyltetrahydropyran-2-one
CID 544628
delta-TETRADECALACTONE
CID 520296
Ethyl cyclohexylacetate
CID 21595
5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
2(3H)-Furanone, dihydro-4-methyl-5-pentyl-
CID 97707

Frequently Asked Questions

What is the IUPAC name of 3,6,7-Tri-epi-invictolide?
The IUPAC name of 3,6,7-Tri-epi-invictolide (CID 13494133) is (3S,5R,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one.
What is the SMILES notation for 3,6,7-Tri-epi-invictolide?
The canonical SMILES for 3,6,7-Tri-epi-invictolide is CCC[C@H](C)[C@@H]1[C@@H](C[C@@H](C(=O)O1)C)C.
What is the InChIKey of 3,6,7-Tri-epi-invictolide?
The InChIKey is AZBHSLUQWMFDHU-ZRUFSTJUSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of 3,6,7-Tri-epi-invictolide?
3,6,7-Tri-epi-invictolide has a molecular weight of 198.30 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-Tri-epi-invictolide is sourced from PubChem (CID 13494133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).