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

C21H35BrO3 — CID 57059352

IUPACethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
SMILESCCOC(=O)[C@@](C)(O)CCC[C@@H](C)[C@H]1CCC2C(=CBr)CCC[C@@]21C
InChIInChI=1S/C21H35BrO3/c1-5-25-19(23)21(4,24)13-6-8-15(2)17-10-11-18-16(14-22)9-7-12-20(17,18)3/h14-15,17-18,24H,5-13H2,1-4H3/t15-,17-,18?,20-,21+/m1/s1
InChIKeyZINVUMAANMXPIN-JPAXMSFJSA-N
MW415.41 g/mol
LogP5.60
Rot. Bonds7

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

ethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate (PubChem CID 57059352) has the molecular formula C21H35BrO3 and a molecular weight of 415.41 g/mol. Its IUPAC name is ethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate.

Molecular Properties

Compound Nameethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
PubChem CID57059352
Molecular FormulaC21H35BrO3
Molecular Weight415.41 g/mol
Exact Mass414.18
IUPAC Nameethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
SMILESCCOC(=O)[C@@](C)(O)CCC[C@@H](C)[C@H]1CCC2C(=CBr)CCC[C@@]21C
InChIInChI=1S/C21H35BrO3/c1-5-25-19(23)21(4,24)13-6-8-15(2)17-10-11-18-16(14-22)9-7-12-20(17,18)3/h14-15,17-18,24H,5-13H2,1-4H3/t15-,17-,18?,20-,21+/m1/s1
InChIKeyZINVUMAANMXPIN-JPAXMSFJSA-N
XLogP5.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate?
The IUPAC name of ethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate (CID 57059352) is ethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate.
What is the SMILES notation for ethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate?
The canonical SMILES for ethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate is CCOC(=O)[C@@](C)(O)CCC[C@@H](C)[C@H]1CCC2C(=CBr)CCC[C@@]21C.
What is the InChIKey of ethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate?
The InChIKey is ZINVUMAANMXPIN-JPAXMSFJSA-N. The full InChI is InChI=1S/C21H35BrO3/c1-5-25-19(23)21(4,24)13-6-8-15(2)17-10-11-18-16(14-22)9-7-12-20(17,18)3/h14-15,17-18,24H,5-13H2,1-4H3/t15-,17-,18?,20-,21+/m1/s1.
What are the key properties of ethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate?
ethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate has a molecular weight of 415.41 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate is sourced from PubChem (CID 57059352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).