(1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol

C15H25Br2ClO — CID 76900357

IUPAC(1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol
SMILESCC1(C)[C@@H](Br)CC[C@@]1(C)[C@@]1(O)CC[C@](C)(Br)[C@@H](Cl)C1
InChIInChI=1S/C15H25Br2ClO/c1-12(2)10(16)5-6-14(12,4)15(19)8-7-13(3,17)11(18)9-15/h10-11,19H,5-9H2,1-4H3/t10-,11-,13-,14+,15+/m0/s1
InChIKeyRITYTGBWLLRFSG-XSXPHNMFSA-N
MW416.63 g/mol
LogP5.25
Rot. Bonds1

About (1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol

(1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol (PubChem CID 76900357) has the molecular formula C15H25Br2ClO and a molecular weight of 416.63 g/mol. Its IUPAC name is (1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol
PubChem CID76900357
Molecular FormulaC15H25Br2ClO
Molecular Weight416.63 g/mol
Exact Mass414.00
IUPAC Name(1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol
SMILESCC1(C)[C@@H](Br)CC[C@@]1(C)[C@@]1(O)CC[C@](C)(Br)[C@@H](Cl)C1
InChIInChI=1S/C15H25Br2ClO/c1-12(2)10(16)5-6-14(12,4)15(19)8-7-13(3,17)11(18)9-15/h10-11,19H,5-9H2,1-4H3/t10-,11-,13-,14+,15+/m0/s1
InChIKeyRITYTGBWLLRFSG-XSXPHNMFSA-N
XLogP5.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol
CID 139079074
(4R,6S,9R,10R)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
CID 163006435
(1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol
CID 11843978
1,2-dibromo-1-methylcyclooctane
CID 18443823
1-bromo-1,2-dichlorocyclopropane
CID 592798
9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one
CID 14108773
(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375
2-(hydroxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10130254
1,7,7-trimethyl-2-tribromosilylbicyclo[2.2.1]heptan-2-ol
CID 141126262
(1R,4S,4aS,8R,8aS)-4-bromo-8-chloro-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 23425306
4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane-9,10-diol
CID 76548710
trans-(1R,2S)-2-chloro-1-methylcyclopentan-1-ol
CID 131071734

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol?
The IUPAC name of (1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol (CID 76900357) is (1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol.
What is the SMILES notation for (1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol?
The canonical SMILES for (1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol is CC1(C)[C@@H](Br)CC[C@@]1(C)[C@@]1(O)CC[C@](C)(Br)[C@@H](Cl)C1.
What is the InChIKey of (1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol?
The InChIKey is RITYTGBWLLRFSG-XSXPHNMFSA-N. The full InChI is InChI=1S/C15H25Br2ClO/c1-12(2)10(16)5-6-14(12,4)15(19)8-7-13(3,17)11(18)9-15/h10-11,19H,5-9H2,1-4H3/t10-,11-,13-,14+,15+/m0/s1.
What are the key properties of (1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol?
(1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol has a molecular weight of 416.63 g/mol, XLogP of 5.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol is sourced from PubChem (CID 76900357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).