(3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde

C12H18O3 — CID 11160129

IUPAC(3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde
SMILESO=C[C@H]1CCC[C@H]2[C@@H]1CCC21OCCO1
InChIInChI=1S/C12H18O3/c13-8-9-2-1-3-11-10(9)4-5-12(11)14-6-7-15-12/h8-11H,1-7H2/t9-,10-,11+/m1/s1
InChIKeyZGJPEAQPAFCPOS-MXWKQRLJSA-N
MW210.27 g/mol
LogP1.75
Rot. Bonds1

About (3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde

(3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde (PubChem CID 11160129) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde.

Molecular Properties

Compound Name(3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde
PubChem CID11160129
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde
SMILESO=C[C@H]1CCC[C@H]2[C@@H]1CCC21OCCO1
InChIInChI=1S/C12H18O3/c13-8-9-2-1-3-11-10(9)4-5-12(11)14-6-7-15-12/h8-11H,1-7H2/t9-,10-,11+/m1/s1
InChIKeyZGJPEAQPAFCPOS-MXWKQRLJSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aS,5S,7aR)-5-fluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-carbaldehyde
CID 117899089
(6'S)-6'-fluorospiro[1,3-dioxolane-2,2'-3,3a,4,6,7,7a-hexahydro-1H-indene]-5'-one
CID 117907653
spiro[1,3-dioxolane-2,1'-3,3a,4,6,7,7a-hexahydro-2H-indene]-5'-one
CID 85287811
1-[(3aR,7aS)-4,4-dimethylspiro[1,2,3,5,7,7a-hexahydroindene-6,2'-1,3-dioxolane]-3a-yl]ethanone
CID 71518305
(3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one
CID 135019992
(3'aS,4'S,7'aS)-3',3',4',7'a-tetramethylspiro[1,3-dioxolane-2,2'-3a,4,6,7-tetrahydro-1H-indene]-5'-one
CID 135021706
(3aS,6R,7R,7aR)-6,7-dimethyl-3a-((S)-1-oxopropan-2-yl)octahydrospiro[indene-1,2'-[1,3]dioxolane]-7-carbaldehyde
CID 164889863
(3'aS,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
CID 10656069
(3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
CID 10679963
Spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbaldehyde
CID 133630723
(+/-)-(3a'S,7a'R)-4',4',7a'-trimethylhexahydrospiro[[1,3]dioxolane-2,1'-inden]-5'(6'H)-one
CID 10354195
2-(9-Propan-2-yl-1,4-dioxaspiro[4.4]nonan-8-yl)acetaldehyde
CID 21511369

Frequently Asked Questions

What is the IUPAC name of (3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde?
The IUPAC name of (3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde (CID 11160129) is (3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde.
What is the SMILES notation for (3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde?
The canonical SMILES for (3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde is O=C[C@H]1CCC[C@H]2[C@@H]1CCC21OCCO1.
What is the InChIKey of (3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde?
The InChIKey is ZGJPEAQPAFCPOS-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H18O3/c13-8-9-2-1-3-11-10(9)4-5-12(11)14-6-7-15-12/h8-11H,1-7H2/t9-,10-,11+/m1/s1.
What are the key properties of (3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde?
(3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde has a molecular weight of 210.27 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4'S,7'aS)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,5,6,7,7a-octahydroindene]-4'-carbaldehyde is sourced from PubChem (CID 11160129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).