(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde

C16H24O4 — CID 88858959

IUPAC(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde
SMILESCC1(C)[C@@H]2CCC(C=O)C(=O)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C16H24O4/c1-14(2)12-5-4-11(10-17)13(18)15(12,3)6-7-16(14)19-8-9-20-16/h10-12H,4-9H2,1-3H3/t11?,12-,15-/m0/s1
InChIKeyXBRAWNRYAGTPRM-LBBQAWJBSA-N
MW280.36 g/mol
LogP2.35
Rot. Bonds1

About (4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde

(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde (PubChem CID 88858959) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde.

Molecular Properties

Compound Name(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde
PubChem CID88858959
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde
SMILESCC1(C)[C@@H]2CCC(C=O)C(=O)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C16H24O4/c1-14(2)12-5-4-11(10-17)13(18)15(12,3)6-7-16(14)19-8-9-20-16/h10-12H,4-9H2,1-3H3/t11?,12-,15-/m0/s1
InChIKeyXBRAWNRYAGTPRM-LBBQAWJBSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde with MolForge

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Related Compounds

(2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one
CID 154967058
3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
CID 79857887
(5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one
CID 163818160
(4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
CID 89257763
(4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde
CID 90686947
methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate
CID 70672100
methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate
CID 70907475
actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one
CID 58802165
7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
CID 13412952
(8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde
CID 90691904
3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine
CID 163452798
3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane
CID 59301098

Frequently Asked Questions

What is the IUPAC name of (4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde?
The IUPAC name of (4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde (CID 88858959) is (4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde.
What is the SMILES notation for (4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde?
The canonical SMILES for (4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde is CC1(C)[C@@H]2CCC(C=O)C(=O)[C@@]2(C)CCC12OCCO2.
What is the InChIKey of (4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde?
The InChIKey is XBRAWNRYAGTPRM-LBBQAWJBSA-N. The full InChI is InChI=1S/C16H24O4/c1-14(2)12-5-4-11(10-17)13(18)15(12,3)6-7-16(14)19-8-9-20-16/h10-12H,4-9H2,1-3H3/t11?,12-,15-/m0/s1.
What are the key properties of (4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde?
(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde has a molecular weight of 280.36 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde is sourced from PubChem (CID 88858959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).