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

C21H33BrO4 — CID 22882731

IUPAC(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid
SMILESCC(=O)O[C@](C)(CCC[C@@H](C)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C)C(=O)O
InChIInChI=1S/C21H33BrO4/c1-14(7-5-12-21(4,19(24)25)26-15(2)23)17-9-10-18-16(13-22)8-6-11-20(17,18)3/h13-14,17-18H,5-12H2,1-4H3,(H,24,25)/b16-13+/t14-,17-,18?,20-,21-/m1/s1
InChIKeyWTYXFRMQTDCLST-AQMTUXRISA-N
MW429.40 g/mol
LogP5.69
Rot. Bonds7

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

(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid (PubChem CID 22882731) has the molecular formula C21H33BrO4 and a molecular weight of 429.40 g/mol. Its IUPAC name is (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid.

Molecular Properties

Compound Name(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid
PubChem CID22882731
Molecular FormulaC21H33BrO4
Molecular Weight429.40 g/mol
Exact Mass428.16
IUPAC Name(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid
SMILESCC(=O)O[C@](C)(CCC[C@@H](C)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C)C(=O)O
InChIInChI=1S/C21H33BrO4/c1-14(7-5-12-21(4,19(24)25)26-15(2)23)17-9-10-18-16(13-22)8-6-11-20(17,18)3/h13-14,17-18H,5-12H2,1-4H3,(H,24,25)/b16-13+/t14-,17-,18?,20-,21-/m1/s1
InChIKeyWTYXFRMQTDCLST-AQMTUXRISA-N
XLogP5.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid?
The IUPAC name of (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid (CID 22882731) is (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid.
What is the SMILES notation for (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid?
The canonical SMILES for (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid is CC(=O)O[C@](C)(CCC[C@@H](C)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C)C(=O)O.
What is the InChIKey of (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid?
The InChIKey is WTYXFRMQTDCLST-AQMTUXRISA-N. The full InChI is InChI=1S/C21H33BrO4/c1-14(7-5-12-21(4,19(24)25)26-15(2)23)17-9-10-18-16(13-22)8-6-11-20(17,18)3/h13-14,17-18H,5-12H2,1-4H3,(H,24,25)/b16-13+/t14-,17-,18?,20-,21-/m1/s1.
What are the key properties of (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid?
(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid has a molecular weight of 429.40 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-2-methylheptanoic acid is sourced from PubChem (CID 22882731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).