5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one

C22H36O3 — CID 10871770

IUPAC5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OCC(CC1=CC(=O)CC(C)(C)C1)CO2
InChIInChI=1S/C22H36O3/c1-15(2)20-7-6-16(3)10-22(20)24-13-18(14-25-22)8-17-9-19(23)12-21(4,5)11-17/h9,15-16,18,20H,6-8,10-14H2,1-5H3/t16-,18?,20+,22?/m1/s1
InChIKeyHMPPSICTCRAJLA-SYLSRMCDSA-N
MW348.53 g/mol
LogP5.14
Rot. Bonds3

About 5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one

5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one (PubChem CID 10871770) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one
PubChem CID10871770
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OCC(CC1=CC(=O)CC(C)(C)C1)CO2
InChIInChI=1S/C22H36O3/c1-15(2)20-7-6-16(3)10-22(20)24-13-18(14-25-22)8-17-9-19(23)12-21(4,5)11-17/h9,15-16,18,20H,6-8,10-14H2,1-5H3/t16-,18?,20+,22?/m1/s1
InChIKeyHMPPSICTCRAJLA-SYLSRMCDSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

(4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one
CID 44531198
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylpentanoate
CID 145971665
(1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one
CID 53248001
(8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
CID 12985833
(5R,6S)-5-methyl-6-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 13918385
2-[(1S,2R,5R,10S,14R)-11,11,16,16-tetramethyl-9-oxo-15,17-dioxatetracyclo[8.8.0.01,14.02,7]octadec-7-en-5-yl]acetaldehyde
CID 134961193
5-Methyl-6-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 13918384
(4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 67623523
(7aS)-5-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-7a-methyl-4-propyl-3,3a,4,7-tetrahydro-2H-inden-1-one
CID 68272589
(4'aS)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 118907822
(1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane
CID 142858889
3-[2-(1,3-Dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 159702131

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one (CID 10871770) is 5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one is CC(C)[C@@H]1CC[C@@H](C)CC12OCC(CC1=CC(=O)CC(C)(C)C1)CO2.
What is the InChIKey of 5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one?
The InChIKey is HMPPSICTCRAJLA-SYLSRMCDSA-N. The full InChI is InChI=1S/C22H36O3/c1-15(2)20-7-6-16(3)10-22(20)24-13-18(14-25-22)8-17-9-19(23)12-21(4,5)11-17/h9,15-16,18,20H,6-8,10-14H2,1-5H3/t16-,18?,20+,22?/m1/s1.
What are the key properties of 5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one?
5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one has a molecular weight of 348.53 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10871770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).