(1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde

C13H18O3 — CID 10680548

IUPAC(1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde
SMILESC[C@]12CCC3(C=C1CC[C@@H]2C=O)OCCO3
InChIInChI=1S/C13H18O3/c1-12-4-5-13(15-6-7-16-13)8-10(12)2-3-11(12)9-14/h8-9,11H,2-7H2,1H3/t11-,12+/m1/s1
InChIKeyYXENVPOEGGKXHR-NEPJUHHUSA-N
MW222.28 g/mol
LogP2.06
Rot. Bonds1

About (1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde

(1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde (PubChem CID 10680548) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde.

Molecular Properties

Compound Name(1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde
PubChem CID10680548
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde
SMILESC[C@]12CCC3(C=C1CC[C@@H]2C=O)OCCO3
InChIInChI=1S/C13H18O3/c1-12-4-5-13(15-6-7-16-13)8-10(12)2-3-11(12)9-14/h8-9,11H,2-7H2,1H3/t11-,12+/m1/s1
InChIKeyYXENVPOEGGKXHR-NEPJUHHUSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.06
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'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one
CID 11032749
2-[(1'S,5'R)-6'-methylidenespiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]oct-2-ene]-1'-yl]acetaldehyde
CID 132491294
(1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde
CID 139114496
(4'aR,8'aR)-1',1'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,8a-tetrahydro-2H-naphthalene]-4'a-carbaldehyde
CID 21770957
3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one
CID 71813619
13-Methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 13769378
(8S,14S)-13-ethylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 53991937
(8S,14S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 54204936
(13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 58952632
2'-[(2R)-2-formyl-2-methyl-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde
CID 58952636
(8S,13S,14S)-13-ethylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 67797707
(1'R,8'aR)-1',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-1H-naphthalene]-2'-one
CID 70237443

Frequently Asked Questions

What is the IUPAC name of (1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde?
The IUPAC name of (1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde (CID 10680548) is (1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde.
What is the SMILES notation for (1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde?
The canonical SMILES for (1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde is C[C@]12CCC3(C=C1CC[C@@H]2C=O)OCCO3.
What is the InChIKey of (1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde?
The InChIKey is YXENVPOEGGKXHR-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18O3/c1-12-4-5-13(15-6-7-16-13)8-10(12)2-3-11(12)9-14/h8-9,11H,2-7H2,1H3/t11-,12+/m1/s1.
What are the key properties of (1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde?
(1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde has a molecular weight of 222.28 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde is sourced from PubChem (CID 10680548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).