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

C17H27OY- — CID 59043453

IUPAC2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium
SMILES[H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CO1.[Y]
InChIInChI=1S/C17H27O.Y/c1-12-5-4-10-17(3)15(12)8-9-16(17)13(2)6-7-14-11-18-14;/h1,13-16H,4-11H2,2-3H3;/q-1;/t13?,14?,15?,16-,17+;/m1./s1
InChIKeyWFZKZWMIYYMFCG-BIOAHCMCSA-N
MW336.31 g/mol
LogP4.37
Rot. Bonds4

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

2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium (PubChem CID 59043453) has the molecular formula C17H27OY- and a molecular weight of 336.31 g/mol. Its IUPAC name is 2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium.

Molecular Properties

Compound Name2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium
PubChem CID59043453
Molecular FormulaC17H27OY-
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium
SMILES[H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CO1.[Y]
InChIInChI=1S/C17H27O.Y/c1-12-5-4-10-17(3)15(12)8-9-16(17)13(2)6-7-14-11-18-14;/h1,13-16H,4-11H2,2-3H3;/q-1;/t13?,14?,15?,16-,17+;/m1./s1
InChIKeyWFZKZWMIYYMFCG-BIOAHCMCSA-N
XLogP4.37
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium?
The IUPAC name of 2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium (CID 59043453) is 2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium.
What is the SMILES notation for 2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium?
The canonical SMILES for 2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium is [H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CO1.[Y].
What is the InChIKey of 2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium?
The InChIKey is WFZKZWMIYYMFCG-BIOAHCMCSA-N. The full InChI is InChI=1S/C17H27O.Y/c1-12-5-4-10-17(3)15(12)8-9-16(17)13(2)6-7-14-11-18-14;/h1,13-16H,4-11H2,2-3H3;/q-1;/t13?,14?,15?,16-,17+;/m1./s1.
What are the key properties of 2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium?
2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium has a molecular weight of 336.31 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]oxirane;yttrium is sourced from PubChem (CID 59043453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).