(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

C26H35BrO3 — CID 57174401

IUPAC(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
SMILESC[C@H](CCC[C@@]1(C)O[C@H](c2ccccc2)OC1=O)[C@H]1CCC2C(=CBr)CCC[C@@]21C
InChIInChI=1S/C26H35BrO3/c1-18(21-13-14-22-20(17-27)12-8-15-25(21,22)2)9-7-16-26(3)24(28)29-23(30-26)19-10-5-4-6-11-19/h4-6,10-11,17-18,21-23H,7-9,12-16H2,1-3H3/t18-,21-,22?,23-,25-,26-/m1/s1
InChIKeySHIIUJSEUWTCFJ-SGZIVAFUSA-N
MW475.47 g/mol
LogP7.32
Rot. Bonds6

About (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

(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 (PubChem CID 57174401) has the molecular formula C26H35BrO3 and a molecular weight of 475.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57174401
Molecular FormulaC26H35BrO3
Molecular Weight475.47 g/mol
Exact Mass474.18
IUPAC Name(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
SMILESC[C@H](CCC[C@@]1(C)O[C@H](c2ccccc2)OC1=O)[C@H]1CCC2C(=CBr)CCC[C@@]21C
InChIInChI=1S/C26H35BrO3/c1-18(21-13-14-22-20(17-27)12-8-15-25(21,22)2)9-7-16-26(3)24(28)29-23(30-26)19-10-5-4-6-11-19/h4-6,10-11,17-18,21-23H,7-9,12-16H2,1-3H3/t18-,21-,22?,23-,25-,26-/m1/s1
InChIKeySHIIUJSEUWTCFJ-SGZIVAFUSA-N
XLogP7.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
(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
(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
5-[(2R)-2-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-(2-phenylethyl)-3-propyl-3-trimethylsilyloxypyrrolidin-2-one
CID 90978619
(4R,5R)-5-[(2R)-2-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one
CID 91145922
(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
(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
(4R,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-propyloxolan-2-one
CID 11994890

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCC[C@@]1(C)O[C@H](c2ccccc2)OC1=O)[C@H]1CCC2C(=CBr)CCC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is SHIIUJSEUWTCFJ-SGZIVAFUSA-N. The full InChI is InChI=1S/C26H35BrO3/c1-18(21-13-14-22-20(17-27)12-8-15-25(21,22)2)9-7-16-26(3)24(28)29-23(30-26)19-10-5-4-6-11-19/h4-6,10-11,17-18,21-23H,7-9,12-16H2,1-3H3/t18-,21-,22?,23-,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.47 g/mol, XLogP of 7.32, 6 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,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 is sourced from PubChem (CID 57174401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).