(3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one

C11H15BrO3 — CID 100934720

IUPAC(3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one
SMILESC[C@]12C/C(=C\Br)C[C@H](O)[C@@]1(O)CCC2=O
InChIInChI=1S/C11H15BrO3/c1-10-5-7(6-12)4-9(14)11(10,15)3-2-8(10)13/h6,9,14-15H,2-5H2,1H3/b7-6-/t9-,10+,11-/m0/s1
InChIKeyIAAULBKGPRQGHZ-OSTGGIHBSA-N
MW275.14 g/mol
LogP1.52
Rot. Bonds

About (3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one

(3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one (PubChem CID 100934720) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is (3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one
PubChem CID100934720
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name(3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one
SMILESC[C@]12C/C(=C\Br)C[C@H](O)[C@@]1(O)CCC2=O
InChIInChI=1S/C11H15BrO3/c1-10-5-7(6-12)4-9(14)11(10,15)3-2-8(10)13/h6,9,14-15H,2-5H2,1H3/b7-6-/t9-,10+,11-/m0/s1
InChIKeyIAAULBKGPRQGHZ-OSTGGIHBSA-N
XLogP1.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one
CID 100934718
(3aR,4S,8aR)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one
CID 15377734
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
(8R,9S,10R,13S,14R)-14-hydroxy-10,13-dimethyl-2,7,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione;hydrate
CID 67722208
(3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 10377283
(3S,5S,8R,9R,10S,13S,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124507643
5-hydroxy-4a,8a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 130149139
(2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one
CID 11536114
(4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 101247533
(2R)-2-hydroxy-2-methylcyclopentan-1-one
CID 13397596
(3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione
CID 11105987
(3S,10S,13R,14S)-3,6-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,12,15,16-hexahydrocyclopenta[a]phenanthrene-7,11,17-trione
CID 125124712

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one?
The IUPAC name of (3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one (CID 100934720) is (3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one.
What is the SMILES notation for (3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one?
The canonical SMILES for (3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one is C[C@]12C/C(=C\Br)C[C@H](O)[C@@]1(O)CCC2=O.
What is the InChIKey of (3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one?
The InChIKey is IAAULBKGPRQGHZ-OSTGGIHBSA-N. The full InChI is InChI=1S/C11H15BrO3/c1-10-5-7(6-12)4-9(14)11(10,15)3-2-8(10)13/h6,9,14-15H,2-5H2,1H3/b7-6-/t9-,10+,11-/m0/s1.
What are the key properties of (3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one?
(3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one has a molecular weight of 275.14 g/mol, XLogP of 1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 100934720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).