(3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium

C15H23OY- — CID 58668238

IUPAC(3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium
SMILES[H]/[C-]=C1/CCC[C@]2(C)[C@@H]([C@H](C)CC=O)CC[C@@H]12.[Y]
InChIInChI=1S/C15H23O.Y/c1-11-5-4-9-15(3)13(11)6-7-14(15)12(2)8-10-16;/h1,10,12-14H,4-9H2,2-3H3;/q-1;/t12-,13+,14-,15+;/m1./s1
InChIKeyLTTXMTVSXYLGNQ-KOVRDVONSA-N
MW308.25 g/mol
LogP3.78
Rot. Bonds3

About (3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium

(3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium (PubChem CID 58668238) has the molecular formula C15H23OY- and a molecular weight of 308.25 g/mol. Its IUPAC name is (3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium.

Molecular Properties

Compound Name(3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium
PubChem CID58668238
Molecular FormulaC15H23OY-
Molecular Weight308.25 g/mol
Exact Mass308.08
IUPAC Name(3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium
SMILES[H]/[C-]=C1/CCC[C@]2(C)[C@@H]([C@H](C)CC=O)CC[C@@H]12.[Y]
InChIInChI=1S/C15H23O.Y/c1-11-5-4-9-15(3)13(11)6-7-14(15)12(2)8-10-16;/h1,10,12-14H,4-9H2,2-3H3;/q-1;/t12-,13+,14-,15+;/m1./s1
InChIKeyLTTXMTVSXYLGNQ-KOVRDVONSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium
CID 59043469
6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium
CID 59043525
(4R)-4-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanal
CID 54226923
methyl 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate;yttrium
CID 59051143
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(3R)-3-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal
CID 169180052
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
(3R)-3-[(3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal
CID 140609927
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium?
The IUPAC name of (3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium (CID 58668238) is (3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium.
What is the SMILES notation for (3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium?
The canonical SMILES for (3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium is [H]/[C-]=C1/CCC[C@]2(C)[C@@H]([C@H](C)CC=O)CC[C@@H]12.[Y].
What is the InChIKey of (3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium?
The InChIKey is LTTXMTVSXYLGNQ-KOVRDVONSA-N. The full InChI is InChI=1S/C15H23O.Y/c1-11-5-4-9-15(3)13(11)6-7-14(15)12(2)8-10-16;/h1,10,12-14H,4-9H2,2-3H3;/q-1;/t12-,13+,14-,15+;/m1./s1.
What are the key properties of (3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium?
(3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium has a molecular weight of 308.25 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium is sourced from PubChem (CID 58668238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).