3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol

C20H32Br2O2 — CID 163027961

IUPAC3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol
SMILESC=C1CCC(Br)C(C)(C)C12CCC1(C)C(Br)CC(O)C(C)(O)C1C2
InChIInChI=1S/C20H32Br2O2/c1-12-6-7-14(21)17(2,3)20(12)9-8-18(4)13(11-20)19(5,24)16(23)10-15(18)22/h13-16,23-24H,1,6-11H2,2-5H3
InChIKeyNMTHADGRZFKZFY-UHFFFAOYSA-N
MW464.28 g/mol
LogP5.20
Rot. Bonds

About 3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol

3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol (PubChem CID 163027961) has the molecular formula C20H32Br2O2 and a molecular weight of 464.28 g/mol. Its IUPAC name is 3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol.

Molecular Properties

Compound Name3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol
PubChem CID163027961
Molecular FormulaC20H32Br2O2
Molecular Weight464.28 g/mol
Exact Mass462.08
IUPAC Name3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol
SMILESC=C1CCC(Br)C(C)(C)C12CCC1(C)C(Br)CC(O)C(C)(O)C1C2
InChIInChI=1S/C20H32Br2O2/c1-12-6-7-14(21)17(2,3)20(12)9-8-18(4)13(11-20)19(5,24)16(23)10-15(18)22/h13-16,23-24H,1,6-11H2,2-5H3
InChIKeyNMTHADGRZFKZFY-UHFFFAOYSA-N
XLogP5.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.28
LogP ≤ 55.20
H-Bond Donors ≤ 52
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

4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane-9,10-diol
CID 76548710
(4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
CID 23424643
(4R,6R,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
CID 162941405
(4R,6S,9R,10R)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
CID 163006435
(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 11875864
(2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 2724867
1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol
CID 14565458
6,6-dimethyl-2-methylidenebicyclo[3.1.0]hexane-1-carboxylic acid
CID 14321814
carbanide;2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol;uranium
CID 149178506
(1S,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-1,3,4-triol
CID 101264945
(4R,5R,7S)-4-methyl-10-methylidene-7-propan-2-ylspiro[4.5]decan-4-ol
CID 10977052
(3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde
CID 140798767

Frequently Asked Questions

What is the IUPAC name of 3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol?
The IUPAC name of 3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol (CID 163027961) is 3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol.
What is the SMILES notation for 3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol?
The canonical SMILES for 3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol is C=C1CCC(Br)C(C)(C)C12CCC1(C)C(Br)CC(O)C(C)(O)C1C2.
What is the InChIKey of 3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol?
The InChIKey is NMTHADGRZFKZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32Br2O2/c1-12-6-7-14(21)17(2,3)20(12)9-8-18(4)13(11-20)19(5,24)16(23)10-15(18)22/h13-16,23-24H,1,6-11H2,2-5H3.
What are the key properties of 3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol?
3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol has a molecular weight of 464.28 g/mol, XLogP of 5.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol is sourced from PubChem (CID 163027961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).