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

C22H35BrO4 — CID 57072772

IUPACmethyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoate
SMILESCOC(=O)[C@@](C)(CCC[C@@H](C)[C@H]1CCC2C(=CBr)CCC[C@@]21C)OC(C)=O
InChIInChI=1S/C22H35BrO4/c1-15(8-6-13-22(4,20(25)26-5)27-16(2)24)18-10-11-19-17(14-23)9-7-12-21(18,19)3/h14-15,18-19H,6-13H2,1-5H3/t15-,18-,19?,21-,22-/m1/s1
InChIKeyFIMINUVJIMLGPA-NEGBIOEKSA-N
MW443.42 g/mol
LogP5.78
Rot. Bonds7

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

methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoate (PubChem CID 57072772) has the molecular formula C22H35BrO4 and a molecular weight of 443.42 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-acetyloxy-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-acetyloxy-2-methylheptanoate
PubChem CID57072772
Molecular FormulaC22H35BrO4
Molecular Weight443.42 g/mol
Exact Mass442.17
IUPAC Namemethyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoate
SMILESCOC(=O)[C@@](C)(CCC[C@@H](C)[C@H]1CCC2C(=CBr)CCC[C@@]21C)OC(C)=O
InChIInChI=1S/C22H35BrO4/c1-15(8-6-13-22(4,20(25)26-5)27-16(2)24)18-10-11-19-17(14-23)9-7-12-21(18,19)3/h14-15,18-19H,6-13H2,1-5H3/t15-,18-,19?,21-,22-/m1/s1
InChIKeyFIMINUVJIMLGPA-NEGBIOEKSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-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-acetyloxy-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-acetyloxy-2-methylheptanoate (CID 57072772) is methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-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-acetyloxy-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-acetyloxy-2-methylheptanoate is COC(=O)[C@@](C)(CCC[C@@H](C)[C@H]1CCC2C(=CBr)CCC[C@@]21C)OC(C)=O.
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-acetyloxy-2-methylheptanoate?
The InChIKey is FIMINUVJIMLGPA-NEGBIOEKSA-N. The full InChI is InChI=1S/C22H35BrO4/c1-15(8-6-13-22(4,20(25)26-5)27-16(2)24)18-10-11-19-17(14-23)9-7-12-21(18,19)3/h14-15,18-19H,6-13H2,1-5H3/t15-,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-acetyloxy-2-methylheptanoate?
methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoate has a molecular weight of 443.42 g/mol, XLogP of 5.78, 7 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-acetyloxy-2-methylheptanoate is sourced from PubChem (CID 57072772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).