(3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde

C18H26O3 — CID 102392535

IUPAC(3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde
SMILESC=C1C/C=C\C[C@H](C=O)[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3
InChIInChI=1S/C18H26O3/c1-13-6-4-5-7-14(10-19)16-9-18(8-15(13)16)20-11-17(2,3)12-21-18/h4-5,10,14-16H,1,6-9,11-12H2,2-3H3/b5-4-/t14-,15-,16+/m1/s1
InChIKeyPSZURQYQAPTXLE-BKBHSOPASA-N
MW290.40 g/mol
LogP3.50
Rot. Bonds1

About (3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde

(3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde (PubChem CID 102392535) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde.

Molecular Properties

Compound Name(3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde
PubChem CID102392535
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde
SMILESC=C1C/C=C\C[C@H](C=O)[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3
InChIInChI=1S/C18H26O3/c1-13-6-4-5-7-14(10-19)16-9-18(8-15(13)16)20-11-17(2,3)12-21-18/h4-5,10,14-16H,1,6-9,11-12H2,2-3H3/b5-4-/t14-,15-,16+/m1/s1
InChIKeyPSZURQYQAPTXLE-BKBHSOPASA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde
CID 11042737
5-Methyl-6-[1-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 88464450
(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
(1S,3R,3aS,6aR)-5',5'-dimethyl-1,3-bis(prop-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 45276647
(1R,3S,3aR,6aS)-5',5'-dimethyl-1,3-bis(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 45276648
(1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 45276808
2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal
CID 72708241
(3'aS,6'Z,9'R,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde
CID 101349378
dimethyl (3aR,4R,6Z,9S,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate
CID 101349381
dimethyl (3aS,4R,6Z,9R,9aR)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate
CID 101349382
dimethyl (3aR,4S,6Z,9aS)-5',5'-dimethylspiro[1,3,3a,4,5,8,9,9a-octahydrocyclopenta[8]annulene-2,2'-1,3-dioxane]-4,9-dicarboxylate
CID 102392538

Frequently Asked Questions

What is the IUPAC name of (3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde?
The IUPAC name of (3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde (CID 102392535) is (3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde.
What is the SMILES notation for (3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde?
The canonical SMILES for (3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde is C=C1C/C=C\C[C@H](C=O)[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3.
What is the InChIKey of (3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde?
The InChIKey is PSZURQYQAPTXLE-BKBHSOPASA-N. The full InChI is InChI=1S/C18H26O3/c1-13-6-4-5-7-14(10-19)16-9-18(8-15(13)16)20-11-17(2,3)12-21-18/h4-5,10,14-16H,1,6-9,11-12H2,2-3H3/b5-4-/t14-,15-,16+/m1/s1.
What are the key properties of (3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde?
(3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde has a molecular weight of 290.40 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde is sourced from PubChem (CID 102392535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).