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

C16H25OY- — CID 59051117

IUPAC2-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium
SMILES[H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CC1CO1.[Y]
InChIInChI=1S/C16H25O.Y/c1-11-5-4-8-16(3)14(11)6-7-15(16)12(2)9-13-10-17-13;/h1,12-15H,4-10H2,2-3H3;/q-1;/t12?,13?,14?,15-,16+;/m1./s1
InChIKeyPWJCDXUXDWCMET-ADTZTSAISA-N
MW322.28 g/mol
LogP3.98
Rot. Bonds3

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

2-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium (PubChem CID 59051117) has the molecular formula C16H25OY- and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium.

Molecular Properties

Compound Name2-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium
PubChem CID59051117
Molecular FormulaC16H25OY-
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name2-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium
SMILES[H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CC1CO1.[Y]
InChIInChI=1S/C16H25O.Y/c1-11-5-4-8-16(3)14(11)6-7-15(16)12(2)9-13-10-17-13;/h1,12-15H,4-10H2,2-3H3;/q-1;/t12?,13?,14?,15-,16+;/m1./s1
InChIKeyPWJCDXUXDWCMET-ADTZTSAISA-N
XLogP3.98
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 53.98
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-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium?
The IUPAC name of 2-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium (CID 59051117) is 2-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium.
What is the SMILES notation for 2-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium?
The canonical SMILES for 2-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium is [H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CC1CO1.[Y].
What is the InChIKey of 2-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium?
The InChIKey is PWJCDXUXDWCMET-ADTZTSAISA-N. The full InChI is InChI=1S/C16H25O.Y/c1-11-5-4-8-16(3)14(11)6-7-15(16)12(2)9-13-10-17-13;/h1,12-15H,4-10H2,2-3H3;/q-1;/t12?,13?,14?,15-,16+;/m1./s1.
What are the key properties of 2-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium?
2-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium has a molecular weight of 322.28 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]oxirane;yttrium is sourced from PubChem (CID 59051117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).