methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate

C22H37BrO4 — CID 57053112

IUPACmethyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate
SMILESCOCO[C@](C)(CCC[C@@H](C)[C@H]1CCC2C(=CBr)CCC[C@@]21C)C(=O)OC
InChIInChI=1S/C22H37BrO4/c1-16(8-6-13-22(3,20(24)26-5)27-15-25-4)18-10-11-19-17(14-23)9-7-12-21(18,19)2/h14,16,18-19H,6-13,15H2,1-5H3/t16-,18-,19?,21-,22-/m1/s1
InChIKeyMZQFLOQKBBFHQA-PKKIPDDDSA-N
MW445.44 g/mol
LogP5.84
Rot. Bonds9

About methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate

methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate (PubChem CID 57053112) has the molecular formula C22H37BrO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate.

Molecular Properties

Compound Namemethyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate
PubChem CID57053112
Molecular FormulaC22H37BrO4
Molecular Weight445.44 g/mol
Exact Mass444.19
IUPAC Namemethyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate
SMILESCOCO[C@](C)(CCC[C@@H](C)[C@H]1CCC2C(=CBr)CCC[C@@]21C)C(=O)OC
InChIInChI=1S/C22H37BrO4/c1-16(8-6-13-22(3,20(24)26-5)27-15-25-4)18-10-11-19-17(14-23)9-7-12-21(18,19)2/h14,16,18-19H,6-13,15H2,1-5H3/t16-,18-,19?,21-,22-/m1/s1
InChIKeyMZQFLOQKBBFHQA-PKKIPDDDSA-N
XLogP5.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate?
The IUPAC name of methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate (CID 57053112) is methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate.
What is the SMILES notation for methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate?
The canonical SMILES for methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate is COCO[C@](C)(CCC[C@@H](C)[C@H]1CCC2C(=CBr)CCC[C@@]21C)C(=O)OC.
What is the InChIKey of methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate?
The InChIKey is MZQFLOQKBBFHQA-PKKIPDDDSA-N. The full InChI is InChI=1S/C22H37BrO4/c1-16(8-6-13-22(3,20(24)26-5)27-15-25-4)18-10-11-19-17(14-23)9-7-12-21(18,19)2/h14,16,18-19H,6-13,15H2,1-5H3/t16-,18-,19?,21-,22-/m1/s1.
What are the key properties of methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate?
methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate has a molecular weight of 445.44 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoate is sourced from PubChem (CID 57053112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).