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

C21H31O4Y- — CID 59051143

IUPACmethyl 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
SMILES[H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CC(C(=O)OC)C(=O)O1.[Y]
InChIInChI=1S/C21H31O4.Y/c1-13-6-5-11-21(3)17(13)9-10-18(21)14(2)7-8-15-12-16(19(22)24-4)20(23)25-15;/h1,14-18H,5-12H2,2-4H3;/q-1;/t14?,15?,16?,17?,18-,21+;/m1./s1
InChIKeyZWVOUOUKXGZLKK-ZLHOUWRKSA-N
MW436.38 g/mol
LogP4.08
Rot. Bonds5

About 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

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 (PubChem CID 59051143) has the molecular formula C21H31O4Y- and a molecular weight of 436.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID59051143
Molecular FormulaC21H31O4Y-
Molecular Weight436.38 g/mol
Exact Mass436.13
IUPAC Namemethyl 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
SMILES[H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CC(C(=O)OC)C(=O)O1.[Y]
InChIInChI=1S/C21H31O4.Y/c1-13-6-5-11-21(3)17(13)9-10-18(21)14(2)7-8-15-12-16(19(22)24-4)20(23)25-15;/h1,14-18H,5-12H2,2-4H3;/q-1;/t14?,15?,16?,17?,18-,21+;/m1./s1
InChIKeyZWVOUOUKXGZLKK-ZLHOUWRKSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(3R)-3-[(1R,3aS,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium
CID 58668238
(3R)-3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal;yttrium
CID 59043469
5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one
CID 59934874
methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate
CID 75089899
(3S,5S)-5-[(2R)-2-[(1R,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one
CID 70187085
(3S,5R)-5-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one
CID 70216088
methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57043078
(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-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CC(C(=O)OC)C(=O)O1.[Y].
What is the InChIKey of 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?
The InChIKey is ZWVOUOUKXGZLKK-ZLHOUWRKSA-N. The full InChI is InChI=1S/C21H31O4.Y/c1-13-6-5-11-21(3)17(13)9-10-18(21)14(2)7-8-15-12-16(19(22)24-4)20(23)25-15;/h1,14-18H,5-12H2,2-4H3;/q-1;/t14?,15?,16?,17?,18-,21+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 436.38 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59051143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).