(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

C20H29BrO3 — CID 70219320

IUPAC(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
SMILESC[C@H](CCC1=C[C@](C)(O)C(=O)O1)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C
InChIInChI=1S/C20H29BrO3/c1-13(6-7-15-11-20(3,23)18(22)24-15)16-8-9-17-14(12-21)5-4-10-19(16,17)2/h11-13,16-17,23H,4-10H2,1-3H3/b14-12+/t13-,16-,17?,19-,20+/m1/s1
InChIKeyXVJDLHMXFYTWQL-SCXBQRBOSA-N
MW397.35 g/mol
LogP5.09
Rot. Bonds4

About (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

(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 (PubChem CID 70219320) has the molecular formula C20H29BrO3 and a molecular weight of 397.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70219320
Molecular FormulaC20H29BrO3
Molecular Weight397.35 g/mol
Exact Mass396.13
IUPAC Name(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
SMILESC[C@H](CCC1=C[C@](C)(O)C(=O)O1)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C
InChIInChI=1S/C20H29BrO3/c1-13(6-7-15-11-20(3,23)18(22)24-15)16-8-9-17-14(12-21)5-4-10-19(16,17)2/h11-13,16-17,23H,4-10H2,1-3H3/b14-12+/t13-,16-,17?,19-,20+/m1/s1
InChIKeyXVJDLHMXFYTWQL-SCXBQRBOSA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(3S)-5-[(3R)-3-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one
CID 57190145
(3R)-5-[(3R)-3-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one
CID 70216068
(4R)-4-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanal
CID 54226923
(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
(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
(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
(3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one
CID 57037777
(3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one
CID 57178725
(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
(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
(3S,4S,6R)-6-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylideneheptane-1,4-diol
CID 90725383

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCC1=C[C@](C)(O)C(=O)O1)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is XVJDLHMXFYTWQL-SCXBQRBOSA-N. The full InChI is InChI=1S/C20H29BrO3/c1-13(6-7-15-11-20(3,23)18(22)24-15)16-8-9-17-14(12-21)5-4-10-19(16,17)2/h11-13,16-17,23H,4-10H2,1-3H3/b14-12+/t13-,16-,17?,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.35 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70219320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).