(1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

C16H24O3 — CID 45276487

IUPAC(1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESC=CC[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C16H24O3/c1-4-5-12-13-8-16(7-11(13)6-14(12)17)18-9-15(2,3)10-19-16/h4,11-13H,1,5-10H2,2-3H3/t11-,12-,13+/m1/s1
InChIKeyMEAHKMWUHNFGLG-UPJWGTAASA-N
MW264.36 g/mol
LogP2.95
Rot. Bonds2

About (1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

(1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (PubChem CID 45276487) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.

Molecular Properties

Compound Name(1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
PubChem CID45276487
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESC=CC[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C16H24O3/c1-4-5-12-13-8-16(7-11(13)6-14(12)17)18-9-15(2,3)10-19-16/h4,11-13H,1,5-10H2,2-3H3/t11-,12-,13+/m1/s1
InChIKeyMEAHKMWUHNFGLG-UPJWGTAASA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-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
(1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
CID 146277017
(3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
CID 134922444
(1'S,3'aS,6'aR)-5,5-dimethyl-1'-(3-trimethylgermylbut-3-enyl)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde
CID 135049099
(1'S,5'S,8'S)-5,5-dimethyl-2'-methylidenespiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undecane]-6'-one
CID 21587951
(1'S,5'S,8'S)-5,5-dimethylspiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undec-3-ene]-2'-one
CID 21587959
5-Butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 153378386
1-Prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
CID 156447527
(1'S,2'S,3'aS,6'aR)-1'-(3-iodobut-3-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde
CID 11048026
(3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one
CID 11747823
(1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde
CID 11761256
(1'S,2'S,3'aS,6'aR)-5,5-dimethyl-1'-(2-trimethylstannylprop-2-enyl)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde
CID 11826337

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The IUPAC name of (1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (CID 45276487) is (1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.
What is the SMILES notation for (1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The canonical SMILES for (1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is C=CC[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3.
What is the InChIKey of (1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The InChIKey is MEAHKMWUHNFGLG-UPJWGTAASA-N. The full InChI is InChI=1S/C16H24O3/c1-4-5-12-13-8-16(7-11(13)6-14(12)17)18-9-15(2,3)10-19-16/h4,11-13H,1,5-10H2,2-3H3/t11-,12-,13+/m1/s1.
What are the key properties of (1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
(1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one has a molecular weight of 264.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is sourced from PubChem (CID 45276487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).