(3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one

C20H33BrO2 — CID 59043458

IUPAC(3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one
SMILESCC(=O)[C@](C)(O)CCC[C@@H](C)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C
InChIInChI=1S/C20H33BrO2/c1-14(7-5-12-20(4,23)15(2)22)17-9-10-18-16(13-21)8-6-11-19(17,18)3/h13-14,17-18,23H,5-12H2,1-4H3/b16-13+/t14-,17-,18?,19-,20-/m1/s1
InChIKeyRLAPPTGWBUVMSO-OHMHDZNVSA-N
MW385.39 g/mol
LogP5.63
Rot. Bonds6

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

(3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one (PubChem CID 59043458) has the molecular formula C20H33BrO2 and a molecular weight of 385.39 g/mol. Its IUPAC name is (3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one.

Molecular Properties

Compound Name(3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one
PubChem CID59043458
Molecular FormulaC20H33BrO2
Molecular Weight385.39 g/mol
Exact Mass384.17
IUPAC Name(3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one
SMILESCC(=O)[C@](C)(O)CCC[C@@H](C)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C
InChIInChI=1S/C20H33BrO2/c1-14(7-5-12-20(4,23)15(2)22)17-9-10-18-16(13-21)8-6-11-19(17,18)3/h13-14,17-18,23H,5-12H2,1-4H3/b16-13+/t14-,17-,18?,19-,20-/m1/s1
InChIKeyRLAPPTGWBUVMSO-OHMHDZNVSA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one?
The IUPAC name of (3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one (CID 59043458) is (3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one.
What is the SMILES notation for (3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one?
The canonical SMILES for (3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one is CC(=O)[C@](C)(O)CCC[C@@H](C)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C.
What is the InChIKey of (3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one?
The InChIKey is RLAPPTGWBUVMSO-OHMHDZNVSA-N. The full InChI is InChI=1S/C20H33BrO2/c1-14(7-5-12-20(4,23)15(2)22)17-9-10-18-16(13-21)8-6-11-19(17,18)3/h13-14,17-18,23H,5-12H2,1-4H3/b16-13+/t14-,17-,18?,19-,20-/m1/s1.
What are the key properties of (3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one?
(3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one has a molecular weight of 385.39 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-7-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-3-methyloctan-2-one is sourced from PubChem (CID 59043458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).