(5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one

C19H29BrO2 — CID 134942349

IUPAC(5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one
SMILESCOC(CBr)C1C2=C(C(C)C)CC[C@]2(C)CC[C@]12CCC2=O
InChIInChI=1S/C19H29BrO2/c1-12(2)13-5-7-18(3)9-10-19(8-6-15(19)21)17(16(13)18)14(11-20)22-4/h12,14,17H,5-11H2,1-4H3/t14?,17?,18-,19+/m1/s1
InChIKeyBUQGKTGDBGNLHP-CTVCJKGISA-N
MW369.34 g/mol
LogP4.91
Rot. Bonds4

About (5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one

(5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one (PubChem CID 134942349) has the molecular formula C19H29BrO2 and a molecular weight of 369.34 g/mol. Its IUPAC name is (5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one.

Molecular Properties

Compound Name(5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one
PubChem CID134942349
Molecular FormulaC19H29BrO2
Molecular Weight369.34 g/mol
Exact Mass368.14
IUPAC Name(5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one
SMILESCOC(CBr)C1C2=C(C(C)C)CC[C@]2(C)CC[C@]12CCC2=O
InChIInChI=1S/C19H29BrO2/c1-12(2)13-5-7-18(3)9-10-19(8-6-15(19)21)17(16(13)18)14(11-20)22-4/h12,14,17H,5-11H2,1-4H3/t14?,17?,18-,19+/m1/s1
InChIKeyBUQGKTGDBGNLHP-CTVCJKGISA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one
CID 101056644
methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate
CID 11121010
6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 78142515
(3aR,5aR,6S,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
CID 101427434
[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol
CID 10811991
(3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one
CID 11486292
1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 14525335
(1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl)methyl acetate
CID 163039442
[(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate
CID 163039443
(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-9-propyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 166038741
(4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one
CID 23650127
[(1S,2R,5R,10R,11R,14R,16S,17R,20S,21S,22R)-11,16,21-trihydroxy-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-dien-17-yl] acetate
CID 162893794

Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one?
The IUPAC name of (5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one (CID 134942349) is (5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one.
What is the SMILES notation for (5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one?
The canonical SMILES for (5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one is COC(CBr)C1C2=C(C(C)C)CC[C@]2(C)CC[C@]12CCC2=O.
What is the InChIKey of (5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one?
The InChIKey is BUQGKTGDBGNLHP-CTVCJKGISA-N. The full InChI is InChI=1S/C19H29BrO2/c1-12(2)13-5-7-18(3)9-10-19(8-6-15(19)21)17(16(13)18)14(11-20)22-4/h12,14,17H,5-11H2,1-4H3/t14?,17?,18-,19+/m1/s1.
What are the key properties of (5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one?
(5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one has a molecular weight of 369.34 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one is sourced from PubChem (CID 134942349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).