(2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one

C24H39BrO3 — CID 70184261

IUPAC(2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
SMILESC[C@H](CCC[C@@]1(C)O[C@H](C(C)(C)C)OC1=O)[C@H]1CCC2C(=CBr)CCC[C@]21C
InChIInChI=1S/C24H39BrO3/c1-16(18-11-12-19-17(15-25)10-8-13-23(18,19)5)9-7-14-24(6)20(26)27-21(28-24)22(2,3)4/h15-16,18-19,21H,7-14H2,1-6H3/t16-,18-,19?,21-,23+,24-/m1/s1
InChIKeyACGXFQGGIIOPHV-OAPGFPHCSA-N
MW455.48 g/mol
LogP6.99
Rot. Bonds5

About (2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one

(2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one (PubChem CID 70184261) has the molecular formula C24H39BrO3 and a molecular weight of 455.48 g/mol. Its IUPAC name is (2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
PubChem CID70184261
Molecular FormulaC24H39BrO3
Molecular Weight455.48 g/mol
Exact Mass454.21
IUPAC Name(2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
SMILESC[C@H](CCC[C@@]1(C)O[C@H](C(C)(C)C)OC1=O)[C@H]1CCC2C(=CBr)CCC[C@]21C
InChIInChI=1S/C24H39BrO3/c1-16(18-11-12-19-17(15-25)10-8-13-23(18,19)5)9-7-14-24(6)20(26)27-21(28-24)22(2,3)4/h15-16,18-19,21H,7-14H2,1-6H3/t16-,18-,19?,21-,23+,24-/m1/s1
InChIKeyACGXFQGGIIOPHV-OAPGFPHCSA-N
XLogP6.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one with MolForge

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Related Compounds

(2S,5R)-5-[(4R)-4-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-5-methyl-2-phenyl-1,3-dioxolan-4-one
CID 57174401
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
(1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 162171235
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192
(4R)-4-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanal
CID 54226923
(2R,6R)-6-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid
CID 70184862
(3S)-5-[(3R)-3-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one
CID 70219320
(2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
CID 59043431
(2S,5R)-5-[(2R,4R)-4-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(hydroxymethyl)pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one;actinium
CID 59043430
(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one
CID 58668259
(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one
CID 11995432

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one (CID 70184261) is (2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one is C[C@H](CCC[C@@]1(C)O[C@H](C(C)(C)C)OC1=O)[C@H]1CCC2C(=CBr)CCC[C@]21C.
What is the InChIKey of (2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
The InChIKey is ACGXFQGGIIOPHV-OAPGFPHCSA-N. The full InChI is InChI=1S/C24H39BrO3/c1-16(18-11-12-19-17(15-25)10-8-13-23(18,19)5)9-7-14-24(6)20(26)27-21(28-24)22(2,3)4/h15-16,18-19,21H,7-14H2,1-6H3/t16-,18-,19?,21-,23+,24-/m1/s1.
What are the key properties of (2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
(2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one has a molecular weight of 455.48 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[(4R)-4-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-2-tert-butyl-5-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 70184261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).