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

C14H22O3 — CID 54768334

IUPAC1-[(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
SMILESCC(=O)[C@@H]1CC[C@@]2(C)CC3(C[C@@]12C)OCCO3
InChIInChI=1S/C14H22O3/c1-10(15)11-4-5-12(2)8-14(9-13(11,12)3)16-6-7-17-14/h11H,4-9H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyDVNZYEGXVMTIOB-AVGNSLFASA-N
MW238.33 g/mol
LogP2.53
Rot. Bonds1

About 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

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 (PubChem CID 54768334) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID54768334
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-[(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
SMILESCC(=O)[C@@H]1CC[C@@]2(C)CC3(C[C@@]12C)OCCO3
InChIInChI=1S/C14H22O3/c1-10(15)11-4-5-12(2)8-14(9-13(11,12)3)16-6-7-17-14/h11H,4-9H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyDVNZYEGXVMTIOB-AVGNSLFASA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(3'aR,6'aS)-hexahydro-1'H-spiro(1,3-dioxolane-2,2'-pentalen)-5'-one
CID 11030443
(3A'S,6A'S)-Tetrahydro-2'H-spiro[[1,3]dioxolane-2,1'-pentalen]-4'(5'H)-one
CID 12996075
(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
(1R)-1-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
CID 164531305
(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
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
ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate
CID 135018402

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@@H]1CC[C@@]2(C)CC3(C[C@@]12C)OCCO3.
What is the InChIKey of 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?
The InChIKey is DVNZYEGXVMTIOB-AVGNSLFASA-N. The full InChI is InChI=1S/C14H22O3/c1-10(15)11-4-5-12(2)8-14(9-13(11,12)3)16-6-7-17-14/h11H,4-9H2,1-3H3/t11-,12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 238.33 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54768334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).