(3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one

C20H32O5 — CID 10904303

IUPAC(3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C20H32O5/c1-12(2)14-8-7-13(3)11-15(14)22-19-17-16(18(21)23-19)24-20(25-17)9-5-4-6-10-20/h12-17,19H,4-11H2,1-3H3/t13-,14+,15-,16-,17+,19+/m1/s1
InChIKeySRNVOMHQLIRGFG-JMVPUORKSA-N
MW352.47 g/mol
LogP3.79
Rot. Bonds3

About (3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one

(3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one (PubChem CID 10904303) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
PubChem CID10904303
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C20H32O5/c1-12(2)14-8-7-13(3)11-15(14)22-19-17-16(18(21)23-19)24-20(25-17)9-5-4-6-10-20/h12-17,19H,4-11H2,1-3H3/t13-,14+,15-,16-,17+,19+/m1/s1
InChIKeySRNVOMHQLIRGFG-JMVPUORKSA-N
XLogP3.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one with MolForge

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Related Compounds

CID 98046413
CID 98046413
(1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one
CID 11087920
(1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one
CID 10595771
ethyl (3aR,4R,6aS)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
CID 11024955
5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
CID 70609815
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(1S,2S,3R,6S,8S)-8,9,9-trimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one
CID 10739223
(2R)-4-chloro-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 102241496
3,4-dichloro-2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 4049586
(1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione
CID 15527785
(2R)-2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12037499
(2S)-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 57325346

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The IUPAC name of (3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one (CID 10904303) is (3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one.
What is the SMILES notation for (3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The canonical SMILES for (3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of (3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The InChIKey is SRNVOMHQLIRGFG-JMVPUORKSA-N. The full InChI is InChI=1S/C20H32O5/c1-12(2)14-8-7-13(3)11-15(14)22-19-17-16(18(21)23-19)24-20(25-17)9-5-4-6-10-20/h12-17,19H,4-11H2,1-3H3/t13-,14+,15-,16-,17+,19+/m1/s1.
What are the key properties of (3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one?
(3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one has a molecular weight of 352.47 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 10904303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).