4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one

C19H30O3 — CID 10804611

IUPAC4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one
SMILESCC1(C)CCC[C@]1(C)C1=CC(=O)CCC1OC1CCCCO1
InChIInChI=1S/C19H30O3/c1-18(2)10-6-11-19(18,3)15-13-14(20)8-9-16(15)22-17-7-4-5-12-21-17/h13,16-17H,4-12H2,1-3H3/t16?,17?,19-/m1/s1
InChIKeyOGLNWUNQLJAOIC-FAFZWHIHSA-N
MW306.45 g/mol
LogP4.40
Rot. Bonds3

About 4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one

4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one (PubChem CID 10804611) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one
PubChem CID10804611
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one
SMILESCC1(C)CCC[C@]1(C)C1=CC(=O)CCC1OC1CCCCO1
InChIInChI=1S/C19H30O3/c1-18(2)10-6-11-19(18,3)15-13-14(20)8-9-16(15)22-17-7-4-5-12-21-17/h13,16-17H,4-12H2,1-3H3/t16?,17?,19-/m1/s1
InChIKeyOGLNWUNQLJAOIC-FAFZWHIHSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,7aS)-2-(oxan-2-yloxy)-1-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,2,3,6,7,7a-hexahydroinden-5-one
CID 56632968
methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 57159306
(5Z,11alpha,13S,14E)-13-(2-tetrahydropyranyloxy)-11,16,16-Tri-methyl-9-oxoprosta-5,14-dien-1-oic acid methyl ester
CID 70391994
3-(5,5-Dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one
CID 11129628
(1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one
CID 11141308
(6S)-2,6-dimethyl-6-[2-[(5S)-5-[(2R)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carbaldehyde
CID 93970867
(6S)-2,6-dimethyl-6-[2-[(5R)-5-[(2R)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carbaldehyde
CID 93970868
(6S)-2,6-dimethyl-6-[2-[(5S)-5-[(2S)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carbaldehyde
CID 93970869
(6S)-2,6-dimethyl-6-[2-[(5R)-5-[(2S)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carbaldehyde
CID 93970870
methyl (6S)-2,6-dimethyl-6-[2-[(5S)-5-[(2R)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carboxylate
CID 93970871
methyl (6S)-2,6-dimethyl-6-[2-[(5R)-5-[(2R)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carboxylate
CID 93970872
methyl (6S)-2,6-dimethyl-6-[2-[(5S)-5-[(2S)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carboxylate
CID 93970873

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one?
The IUPAC name of 4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one (CID 10804611) is 4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one is CC1(C)CCC[C@]1(C)C1=CC(=O)CCC1OC1CCCCO1.
What is the InChIKey of 4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one?
The InChIKey is OGLNWUNQLJAOIC-FAFZWHIHSA-N. The full InChI is InChI=1S/C19H30O3/c1-18(2)10-6-11-19(18,3)15-13-14(20)8-9-16(15)22-17-7-4-5-12-21-17/h13,16-17H,4-12H2,1-3H3/t16?,17?,19-/m1/s1.
What are the key properties of 4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one?
4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one has a molecular weight of 306.45 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10804611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).