(1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one

C16H26O3 — CID 139057878

IUPAC(1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one
SMILESC[C@@H]1CC[C@@H]2CC3(CCC(C)(C)C(=O)[C@@H]21)OCCO3
InChIInChI=1S/C16H26O3/c1-11-4-5-12-10-16(18-8-9-19-16)7-6-15(2,3)14(17)13(11)12/h11-13H,4-10H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyKRAKJDCXYZIHAQ-JHJVBQTASA-N
MW266.38 g/mol
LogP3.17
Rot. Bonds

About (1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one

(1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one (PubChem CID 139057878) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one.

Molecular Properties

Compound Name(1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one
PubChem CID139057878
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one
SMILESC[C@@H]1CC[C@@H]2CC3(CCC(C)(C)C(=O)[C@@H]21)OCCO3
InChIInChI=1S/C16H26O3/c1-11-4-5-12-10-16(18-8-9-19-16)7-6-15(2,3)14(17)13(11)12/h11-13H,4-10H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyKRAKJDCXYZIHAQ-JHJVBQTASA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one with MolForge

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Related Compounds

(1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one
CID 90681905
(3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11481005
3-[2-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)propan-2-yl]cyclopentan-1-one
CID 15122652
(1r,4s)-2-((2,2,4-Trimethyl-3-oxocyclopentyl)methyl)-1,3-dioxolan
CID 15143303
(1r,4r)-2-((2,2,4-Trimethyl-3-oxocyclopentyl)methyl)-1,3-dioxolan
CID 15143304
3-[(1,3-Dioxolan-2-yl)methyl]-2,2,5-trimethylcyclopentan-1-one
CID 15143305
(3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 53348444
1-[(1'R,3'aS,6'aS)-3'a,6'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-1'-yl]ethanone
CID 54768334
(3'R,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 62706299
(3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 62706300
ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate
CID 101453915
(3'aR,4'R)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 134859077

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one?
The IUPAC name of (1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one (CID 139057878) is (1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one.
What is the SMILES notation for (1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one?
The canonical SMILES for (1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one is C[C@@H]1CC[C@@H]2CC3(CCC(C)(C)C(=O)[C@@H]21)OCCO3.
What is the InChIKey of (1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one?
The InChIKey is KRAKJDCXYZIHAQ-JHJVBQTASA-N. The full InChI is InChI=1S/C16H26O3/c1-11-4-5-12-10-16(18-8-9-19-16)7-6-15(2,3)14(17)13(11)12/h11-13H,4-10H2,1-3H3/t11-,12-,13-/m1/s1.
What are the key properties of (1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one?
(1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one has a molecular weight of 266.38 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,9aR)-1,8,8-trimethylspiro[1,2,3,3a,4,6,7,9a-octahydrocyclopenta[8]annulene-5,2'-1,3-dioxolane]-9-one is sourced from PubChem (CID 139057878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).