(3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol

C50H61Br3O7 — CID 159438283

IUPAC(3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol
SMILESCC[C@H]1CC2(CCC1=O)Cc1ccc(Br)cc1C2=O.CC[C@H]1CC2(CC[C@@H]1O)Cc1ccc(Br)cc1C2=O.CC[C@H]1CC2(CC[C@@H]1OC)Cc1ccc(Br)cc1C2=O.CO
InChIInChI=1S/C17H21BrO2.C16H19BrO2.C16H17BrO2.CH4O/c1-3-11-9-17(7-6-15(11)20-2)10-12-4-5-13(18)8-14(12)16(17)19;2*1-2-10-8-16(6-5-14(10)18)9-11-3-4-12(17)7-13(11)15(16)19;1-2/h4-5,8,11,15H,3,6-7,9-10H2,1-2H3;3-4,7,10,14,18H,2,5-6,8-9H2,1H3;3-4,7,10H,2,5-6,8-9H2,1H3;2H,1H3/t11-,15-,17?;10-,14-,16?;10-,16?;/m000./s1
InChIKeyLRVUWXXOWRAYQW-UHNXYMHZSA-N
MW1013.74 g/mol
LogP11.71
Rot. Bonds4

About (3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol

(3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol (PubChem CID 159438283) has the molecular formula C50H61Br3O7 and a molecular weight of 1013.74 g/mol. Its IUPAC name is (3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol.

Molecular Properties

Compound Name(3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol
PubChem CID159438283
Molecular FormulaC50H61Br3O7
Molecular Weight1013.74 g/mol
Exact Mass1010.20
IUPAC Name(3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol
SMILESCC[C@H]1CC2(CCC1=O)Cc1ccc(Br)cc1C2=O.CC[C@H]1CC2(CC[C@@H]1O)Cc1ccc(Br)cc1C2=O.CC[C@H]1CC2(CC[C@@H]1OC)Cc1ccc(Br)cc1C2=O.CO
InChIInChI=1S/C17H21BrO2.C16H19BrO2.C16H17BrO2.CH4O/c1-3-11-9-17(7-6-15(11)20-2)10-12-4-5-13(18)8-14(12)16(17)19;2*1-2-10-8-16(6-5-14(10)18)9-11-3-4-12(17)7-13(11)15(16)19;1-2/h4-5,8,11,15H,3,6-7,9-10H2,1-2H3;3-4,7,10,14,18H,2,5-6,8-9H2,1H3;3-4,7,10H,2,5-6,8-9H2,1H3;2H,1H3/t11-,15-,17?;10-,14-,16?;10-,16?;/m000./s1
InChIKeyLRVUWXXOWRAYQW-UHNXYMHZSA-N
XLogP11.71
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.74
LogP ≤ 511.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol with MolForge

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Related Compounds

6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 78160893
(2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 121276859
6-bromo-4'-hydroxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 78160991
6-bromo-2'-methylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 71727953
(5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate
CID 123230128
6-bromospiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 58197205
6'-bromospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one
CID 58197583
6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one
CID 66584883
lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane
CID 159590394
6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 86706691
ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 161400347
4'-methoxy-6-propan-2-ylspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 58197960

Frequently Asked Questions

What is the IUPAC name of (3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol?
The IUPAC name of (3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol (CID 159438283) is (3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol.
What is the SMILES notation for (3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol?
The canonical SMILES for (3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol is CC[C@H]1CC2(CCC1=O)Cc1ccc(Br)cc1C2=O.CC[C@H]1CC2(CC[C@@H]1O)Cc1ccc(Br)cc1C2=O.CC[C@H]1CC2(CC[C@@H]1OC)Cc1ccc(Br)cc1C2=O.CO.
What is the InChIKey of (3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol?
The InChIKey is LRVUWXXOWRAYQW-UHNXYMHZSA-N. The full InChI is InChI=1S/C17H21BrO2.C16H19BrO2.C16H17BrO2.CH4O/c1-3-11-9-17(7-6-15(11)20-2)10-12-4-5-13(18)8-14(12)16(17)19;2*1-2-10-8-16(6-5-14(10)18)9-11-3-4-12(17)7-13(11)15(16)19;1-2/h4-5,8,11,15H,3,6-7,9-10H2,1-2H3;3-4,7,10,14,18H,2,5-6,8-9H2,1H3;3-4,7,10H,2,5-6,8-9H2,1H3;2H,1H3/t11-,15-,17?;10-,14-,16?;10-,16?;/m000./s1.
What are the key properties of (3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol?
(3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol has a molecular weight of 1013.74 g/mol, XLogP of 11.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol is sourced from PubChem (CID 159438283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).